DONOSTIA INTERNATIONAL PHYSICS CENTER
Reporting on 2002/03 How to see the 3D illusion
Hold the image close to your face and slowly pull it away. Look through the image without focusing on it. Stop at a reading distance and try not to blink. E Acercar la imagen a la cara, alejándolo lentamente. Intentar mirar la imagen sin enfocar. Parar a la distancia de lectura sin pestañear. EH Irudia aurpegira hurbildu, pixkanaka aldenduz. Saiatu fokatu gabe begiratzen. Irakurtzeko tartean geratu kliskatu gabe. SSF Laita kuva lähelle kasvojasi ja työnnä sitten hitaasti kauvemaksi katsoen kokokuvaa. Pysäytä ja katso räpyttämättä silmiä. F Tenir l’image près du visage et l’éloigner lentement. Essayer de regarder à travers sans cligner des yeux. I Avvicinare la imma- gine al viso, allontanandola lentamente. Cercare di guardare la immagine senza focalizzare. Fermarla alla distanza idonea per la lettura e non sbattere le ciglia. SE Håll bilden några centimeter från ditt ansikte och flytta den sakta ut. Titta igenom bilden utan att fokusera på den. Håll den på läsaustand och försök att inte blinka. izfrfcEc dks vius psgjs ds utnhd j[ksa vkSj fQj /khjs & /khjs mls vius ls nwj ys tk;saA viuk ;ku izfrfCkEc ij dsfUnzr fd;s fcuk mlesa ns[krs jgsaA vkSj fcuk iyd >idkrs gq;s Li"V i<+us dh nwjh ij tk dj :dsA D Halten Sie das Bild nahe an Ihr Gesicht. Während Sie den Abstand langsam vergrössern, schauen Sie das Bild an ohne zu fokussieren. Halten Sie es in normalem Leseabstand und versuchen Sie, nicht zu blinzeln.
DONOSTIA INTERNATIONAL PHYSICS CENTER ©2004 Magic Eye Inc. www.magiceye.com Creative direction and design by Lauren Hammond ([email protected]) Text coordination and revision by Elixabete Mendizabal ([email protected]) Photography by Adrian Collins ([email protected]), Lamia (Irún, Spain) and José Manuel Bielsa (San Sebastián, Spain) Film output and printing by Zyma Servicios Gráficos ([email protected]) Reporting on 2002/03 the task is, not so much to see what no one has yet seen; but to think what nobody has yet thought, about that which everyone sees.
Erwin Schrödinger
INSIDE Reporting on 2002/03
Welcome to the DIPC Foundation ...... 5
Our Patrons ...... 11
New Space The Opening of DIPC Computation Center ...... 13
Research Activity ...... 17
Scientific Highlights ...... 19
DIPC Publications 2002/03 ...... 41
Our Researchers ...... 57
Visiting Researchers ...... 67
The Seminars ...... 87
The Workshops ...... 97
Public Lectures ...... 129 Pedro Miguel Echenique Landiribar President
DIPC started as an intellectual center with the principal aim of promoting and facilitating the development of basic and oriented research in materials science to the highest level. WELCOME TO THE DIPC FOUNDATION
Present and Future
The Donostia International Physics Center (DIPC) The aim of the Visiting Researchers Program Foundation was created in 1999, as a fruit of was to attract the best scientists in the field of foresighted collaborations between the Depart- materials science. Thus, an interaction platform ments of Education and Industry of the Basque between researchers of high recognition from Government, the University of the Basque other countries and our researchers was estab- Country, the Provincial Authority of Gipuzkoa, the lished. From this platform, the emergence of new Town Hall of San Sebastian and the savings bank, joint project proposals would not only be favored Kutxa of San Sebastian and Gipuzkoa. but the creation of an international network which allows for a better understanding and dif- DIPC started as an intellectual center with the fusion of our own scientific activity. principal aim of promoting and facilitating the development of basic and oriented research in The International Workshops Program was materials science to the highest level. DIPC has intended to create new platforms for debate in therefore been open and associated to the which experts from different arenas but with University of the Basque Country and an interna- common goals would contribute to the resolu- tionalization platform for basic science in the tion of hot topics. Rather than adopting the Basque Country in the field of materials science.
In order to meet these goals, in the first consoli- Pedro Miguel Echenique Landiribar is Professor of Condensed Matter dation stage, three basic programs were estab- Physics at the University of the Basque Country. He obtained his PhD at lished: Cambridge (1976) and Barcelona (1977) and has Honorary degrees from Cambridge (Doctor of Science 1998) and Doctor Honoris Causa from 1. Visiting Researchers Program Valladolid (2000). He is a Fellow of the American Physical Society (FAPS) 2. International Workshops Program and of the American Association for the Advancements of Science (FAAAS). 3. General Science Communication Program He is recipient of Prince of Asturias of Scientific Research Prize, Max Planck Physics Prize, Euskadi Prize of Investigation, Iberdrola Prize of Science and Technology, Gold Medal of the University of the Basque Country and of the City of San Sebastian, Great Cross of Alfonso Xth El Sabio.
DIPC 02/03 5 Juan Colmenero de León General Director
In this short period, DIPC has become a center of reference in basic research of Materials Physics. In addition to DIPC scientific level, it is also gaining recognition internationally as a center of innovation, as other universities and research centers have recently shown interest in our model of operation.
conventional format of a conference, informal published in journals such as, Physical Review meeting with a reduced number of invited scien- Letters (21 papers) and Physical Review (55 tists was preferred in order to provide plenty of papers). This means that the contribution in free time for discussions. 2002-03 from DIPC in these journals is in the order of 8% of the total contribution by Spanish Finally, the General Science Communication institutions. This is quite an achievement for such Program was intended to bring the world of sci- a young institution. ence to the public. The social implication of this program is evident since a person will not be It is also important to note the launching of the considered educated without some basic knowl- first stage of Fellows Guipuzkoa. This program, edge of scientific and technical issues. under the financial support of the Provincial Authority of Guipuzkoa, allows young scientists, After four years, we can say that the objectives mostly from the Basque Country, who have been we set from the start have been accomplished. In working abroad, to return. DIPC acts as a “landing this short period, DIPC has become a center of platform” by means of a five-year contract. reference in basic research of Materials Physics. The relevance is supported by the quality of the researchers who have visited the center, the Juan Colmenero de León is Professor of Condensed Matter Physics at the international level of the workshops held and University of the Basque Country. He obtained his PhD in Physics by the University of Navarra (1979). His research activities are Polymer Physics most of all, the importance of the scientific con- and Non-Crystalline Materials. He is a member of the Editorial Board of the tributions derived from the research activity. For Journals: Colloid & Polymer Science (Springer) and Journal of Polymer instance, during the period of the time of this Science B, Polymer Physics (WILEY). He is also Chairman of the Selection Panel of the European Project “Jülich Neutrons for Europe” and Spanish report, 2002-03, 187 original papers have been representative at the Advisory Committee of the Institute Laue Langevin (ILL, Grenoble). He has been awarded the “Xabier María de Munibe” Prize in Science & Technology (1998) given by the Basque Parliament and the Euskadi Prize of Research in Science & Technology (2000) given by the Basque Government.
DIPC 02/03 7 Alberto López Basaguren Secretary
We hope that the new computation center will become one of the basic pillars for future developments of scientific activity at DIPC through continuous updates in hardware. The principal objective in this second stage of development is the creation of a critical mass of staff researchers at DIPC.
In addition to DIPC scientific level, it is also with permanent staff positions, but of habilitating gaining recognition internationally as a center of medium term contract staff (one to three years) innovation, as other universities and research in numbers which would allow for the proper centers have recently shown interest in our exploitation of existing know how and resources. model of operation. In order to reach this objective, we have started a new postdoctoral and PhD contract grant pro- Spurred by these remarkable results after our ini- gram. These new programs, along with the tial launching stage, we now face the challenge established Fellows Guipuzkoa, and the external of developing DIPC into a powerful center for grant systems, will enable for the attainment of a basic research. Along the same line, we can critical mass of researchers based at DIPC. include the creation of our new in-house Computation Center. This center arose with the The deployment of these programs also requires aim of becoming an international reference in a substantial increase in the budget of the complex computational physics and materials Foundation. In addition, new spaces will have to simulation. We hope that the center will become be made available, which will involve the refur- one of the basic pillars for future developments of bishment of the fourth building at the DIPC scientific activity at DIPC through continuous premises. updates in hardware.
The principal objective in this second stage of Alberto López Basaguren is Professor of constitutional law. He obtained development is the creation of a critical mass of his degree in political sciences from Universidad Complutense in Madrid and PhD from the University of the Basque Country (1990). He furthered staff researchers at DIPC. The idea does not con- his studies in Florence and Bologna (Italy). He continues his research in sist of repeating the schemes of other centers, economic, constitutional and linguistic law and its integration in the European Community. He is formerly Secretary General of the University of the Basque Country.
DIPC 02/03 9 Basque Government Department of Industry, Commerce and Tourism Department of Education, Universities and Research Eusko Jaurlaritza Industria, Merkataritza eta Turismo Saila Hezkuntza, Unibertsitate eta Ikerketa Saila Gobierno Vasco Departamento de Industria, Comercio y Turismo Departamento de Educación, Universidades e Investigación
University of the Basque Country Euskal Herriko Unibertsitatea Universidad del País Vasco
Provincial Authority of Gipuzkoa Gipuzkoako Foru Aldundia Diputación Foral de Guipuzcoa
San Sebastian Town Hall Donostiako Udala Ayuntamiento de San Sebastián
Kutxa
Iberdrola OUR PATRONS
The Board is the principal governing body of the DIPC Foundation.
Board Members (UNTIL DECEMBER 2003) Basque Government Provincial Government of Gipuzkoa Anjeles Iztueta Azkue Joxe Joan González de Txabarri Miranda Minister of Education, Universities and Research President Jon Barrutia Guenaga Joaquín Villa Martínez Vice Counselor of Universities and Research Statutory Deputy of the Department for Innovation and the Society of Knowledge Alfredo Zalaya Pérez Director of Science Policy José Ramón Guridi Urrejola General Representative for the Promotion of Innovation José Ignacio Tellechea Fernández and Knowledge Vice Counselor of Competitivity Joseba Jaureguizar Bilbao Donostia-San Sebastian Town Hall Director of Technology and Innovation Odón Elorza González Mayor University of the Basque Country Manuel Montero García Kutxa Rector Félix Ares de Blas Fernando Cossío Mora General Director Vice Rector of Research and International Relations Miramon.KutxaEspacio de la Ciencia Iberdrola José Antonio Garrido Martínez Vice President
Former Board Members (DURING 2002-03) Provincial Government of Gipuzkoa Román Sudupe Olaizola Former President José Ramón Beloki Guerra Former Deputy of Tourism and Economy
DIPC 02/03 11 00 DIPC 02/03 NEW SPACE The Opening of the DIPC Computation Center
One of the priorities of Donostia International Physics Center is the development of basic research in materials science at the highest level. Within this line, DIPC relies on complex computa- tional calculus and simulation methods as basic tools. The developments in this science advance towards complexity and towards multi-compo- nent, nano-structured and biological materials. It is widely accepted that modern computation and simulation methods, along with the future devel- Patrons and board members examine the first installed opment of computers, will be indispensable in units at the opening of the Computation Center. this field. DIPC intends to develop multi-scale cal- From left to right: Joseba Jaureguizar, José Ramón Guridi, culation and simulation methods, which are José Ignacio Telletxea, Juan Colmenero, Fernando Cossío, Jon Ramón Beloki, Alfredo Zalaia, and Alberto López Basaguren. appropriate for the study and modeling of materi- als. The scope of the fields covered ranges from the electronic and atomic scale (“ab-initio” meth- ods) as well as molecular, nanometric and meso- computational and simulation purposes in materi- scopic scales. als science. This center operates with an open lay- out, which will allow for new modern methods, The first phase of the new DIPC Computation such as intensive distributed and interconnection Center was inaugurated at DIPC in July 2003. calculus to be carried out with other international The institute’s own calculation center is connect- computation facilities. This however will require ed to the general service of the University of the the constant deployment of adequate up-to-date Basque Country (UPV/EHU) and is optimized for computational hardware.
DIPC 02/03 13 The new DIPC Computation Center affords the opportunity for Basques and DIPC’s visitors to access a facility with state-of-the-art calculating power.
14 DIPC 02/03 The development of this center will require the constant deployment of adequate up-to-date computational hardware.
Patrons of the DIPC Foundation, from left to right: Juan Colmenero, Anjeles Iztueta, Pedro Miguel Echenique, Josu Jon Imaz and Alberto López Basaguren.
Odón Elorza, José Ignacio Telletxea, Fernando Cossío, Juan Colmenero and Félix Ares.
DIPC 02/03 15 00 DIPC 02/03 RESEARCH ACTIVITY DIPC is dedicated to two main areas of research.
Condensed Polymers and Matter Physics Non-crystalline
The current activity —mainly theory and compu- Materials tational physics— is focussed on four different The current activities in this area are focussed on lines: Theory of Scanning Tunneling Microscopy, the general line: Molecular motions and relax- Interactions of ions with matter; Electronic ation processes in polymer materials and glass- response of surfaces, solids and nanostructures; forming systems. This is mainly an experimental Interaction of fast electrons and radiation with approach by combining different techniques, in nanostructured materials. Moreover, a Nano- particular, neutron scattering, broadband dielec- Physics Laboratory project is being developed in tric spectroscopy and NMR. Moreover, we are collaboration with a Technological Center of the also developing fully atomistic molecular dynam- Basque Country (Labein). Within these general ics simulations of polymer systems. Within this areas, different recent topics can be identified: general area, we can identify the following recent Interaction of ions with matter topics of research: Phase effect in the stopping of ions in metals Molecular motions and relaxation Stopping of slow ions in insulators processes in polymer materials and glass- Electronic response of surfaces, forming systems solids and nanostructures Dynamics of multicomponent Dynamics of electrons and holes in solids and at polymer systems their surfaces Electronic properties in finite and extended systems Atomistic MD-Simulations in polymers Electronic structure and magnetic properties of Dynamics of glass-forming polymers and the nanowires problem of the Glass Transition Interaction of fast electrons and radiation Relationship between transport with nanostructured materials properties and molecular mobility in polymeric Interaction of radiation and fast electrons with membranes complex nanostructures (Smith-Purcell and microscopy based light emission induced by fast Microscopic understanding of relaxation electrons) processes in engineering thermoplastics Plasmon excitations in nanostructures Photoemission from core and valence levels
DIPC 02/03 17 SCIENTIFIC HIGHLIGHTS
Index Understanding Biological Photoreceptors ...... 20
Mixing One-dimensional Cold Atomic Gases ...... 22
Role of Bulk and Surface Phonons In the Decay of Metal Surface States ...... 24
Cherenkov Effect in Photonic Crystals ...... 26
Interplay of Surface Plasmons and Image States ...... 28
Nonlinear Screening in Two-Dimensional Electron Gases...... 30
Non-gaussian Nature of the α-relaxation Of Glass-forming Systems ...... 32
Chain Connectivity and Segmental Dynamics of Miscible Polymer Blends...... 34
Crossover from α-relaxation to Rouse Dynamics ...... 36
Rings Dancing in the Disorder...... 38
DIPC 02/03 19 DIPC Highlight Understanding Biological Photoreceptors
by M.A.L. Marqués1, X. López2, D. Varsano1,3, A. Castro4,3 and A. Rubio1,3,5 We have implemented a new scheme to describe the photoresponse and structural dynamics of bio-photoreceptors. The scheme can shed light into the initial microscopic origin of vision, photosyntesis and bacteria luminiscence processes. Chromophore isomerisation is at the heart of biomolecular photophysics. One of the most fundamental, intriguing and excited-state dynamics of biological com- relevant bio-physical process is the micro- plexes either in vacuo or in solution. In 2002 scopic description of the photo-response of we joined efforts with the theoretical quan- bio-molecules. From the photosynthesis to tum chemistry group to set up an ambitious the human vision processes, DNA damage project with the goal of developing a theoret- and bacteria bio-luminescence; those phe- ical scheme able to predict the photo- nomena require an understanding of how induced dynamics in bio-molecular struc- light is absorbed and how that energy is tures. We present here the first results notic- transfer from the photoreceptor sites to the ing that many other fascinating results are active biological centers. A famed organic just coming up. Our approach is based on a molecule is the azobenzene chromophore, divide-and-conquer strategy where the active (formed by joining two phenyl rings with the part of the structure is fully described micro- azo group) that undergoes a structural scopically using quantum mechanics change (cis/trans-isomerization) under opti- schemes, whereas the environment (i.e., rest cal irradiation, and it does so in a femtosec- of the protein, membrane and solvent) is ond time-scale. These light-induced ultra described using a classical molecular fast rotations around double bonds are at the mechanics method (QM/MM approach). The heart of most photo-active bio-organic reac- novelty of our work is the simulation of the tions. In particular the first step of the combined electron-ion dynamics of the pho- human vision are related to cis/trans iso- toreceptor within the framework of time- merization of the retinal chromophore of dependent density functional theory rhodopsin (see figure). The induced struc- (TDDFT). By solving a set of coupled time- tural transformation upon light absorption is dependent Schrödinger-like equations very fast (few hundred femtoseconds; (including light sources as short laser puls- 1fs=10-15s) and is associated to the presence es), we identify the mechanisms active at the of ring structures in the molecule (as ben- different time-scales of the photo-process. zene or imidazoline groups). The cited phenomena involve i) different energy (from covalent to van der Waals bonding) and time scales (from fs for the electron dynamics, to ps for the ionic motion and ms for structural reorganizations); ii) light-induced chemical reactions that are intrinsically non-adiabatic, and require tech- niques that go beyond the traditional Born- Oppenheimer separation of electronic and nuclear degrees of freedom. Therefore, there is a clear need for a reliable theoretical frame- work to describe processes related to the
20 DIPC 02/03 1 Departamento de Física de Materiales, UPV/EHU, San Sebastián, 2 Departamento de Química, UPV/EHU, San Sebastián, 3 Donostia International Physics Center, San Sebastián, 4 Departamento de Física Teórica, Universidad de Valladolid, Spain, 5 Centro Mixto CSIC-UPV/EHU, San Sebastián In this context, the Green Fluorescent Protein (GFP) has become a unique tool in molecular biology because of its fluorescent properties and inertness when attached to other proteins. The optical absorption spec- trum of the wild type (wt)-GFP, measured at 1.6 K, shows two main resonances at 2.63 and 3.05 eV that are attributed to the two thermodynamically stable protonation states of the chromophore (negative and neutral configurations, respectively). Excitation at either frequency leads to fluorescent green- light emission, peaked at 2.44eV, which is is absorbed with high yield. This property the main mechanism for energy release in can be used to enhance the photo-dynamical wt-GFP. This internal photo-conversion processes of GFP samples for opto-electronic process occurs very rapidly by excited-state devices, e.g. depositing well oriented GFP proton transfer for the neutral chromophore. molecules on top of doped-semiconductor The photo-physics of the GFP is governed by substrates we could get photovoltaic struc- a complex equilibrium between the neutral tures with high efficiency. and anionic configurations. Thus, GFP is the We have shown that a combined QM/MM and ideal system to test our theoretical approach. TDDFT approach is able to reproduce the First we determined the structure of the GFP optical response of the GFP. This is a major and then computed the photo-absorption step toward the first-principles description of cross section for visible light as it has to be excited-state dynamic of important biologi- properly described before we could dream of cal photo-receptors. Transient and time- describing any dynamical process. resolved optical spectroscopy could be stud- Our TDDFT approach The GFP protein is folded in a b-sheet barrel ied. However, in spite of the good agree- constitutes a major conformation with the cromophore occupy- ment, some questions remain open. For ing a central position inside the barrel (see example, how does the excitation in the GFP step towards the first figure). The cromophore is formed by two trigger the proton shuttle mechanism and principles description consecutive rings, the phenol-type ring of what is the time-scale for this process? To of the combined Tyr66 and a five member heterocyle formed answer these questions we have to go electron/ion dynamics by the backbone of Tyr66, the carbonyl car- beyond the present work including the excit- in bio-photoreceptors. bon of Ser65 and the nitrogen of the back- ed state dynamics of the environment (e.g. bone of Gly67. The theoretical photo- the proton-transfer involves structural absorption cross-section is compared to the modifications of the environment that have experiments in the figure (the dashed line to be properly described). Work along this corresponds to the neutral chromophore, the line is in progress. dotted line to the anionic, whereas the green REFERENCE and blue curves are the experimental results M.A.L. Marqués, X. López, D. Varsano, A. Castro of S.B. Nielsen et al, PRL87, 228102 (2001) and A. Rubio, Physical Review Letters 90, and of T.M.H. Creemers et al, PNAS 97, 258101 (2003) 2974 (2001), respectively). The strength of the main p - p* transition is larger in the anionic than in the neutral GFP. It is, howev- er, possible to obtain a quantitative descrip- tion of the spectra of the wt-GFP by assum- ing a 4:1 ratio for the concentration of the neutral/anionic forms. This value is very close to the estimated experimental ratio of 80% neutral and 20% anionic. Besides the good description of experiments we noticed that GFP is a rather anisotropic molecule in the visible (see inset in the figure). Only light polarized along the pentagon-hexagonal ring
DIPC 02/03 21 DIPC Highlight Mixing One-dimensional Cold Atomic Gases
by M.A. Cazalilla1 and A.F. Ho2,1
Just as mixing two fluids (e.g. water and oil) under certain conditions of temperature and pressure can lead to a variety of phenomena, mixing two types of cold atomic gases confined to one-dimension can lead to a number of interesting quantum phenomena. This includes the usual demixing (like the one observed at room temperature and pressure between oil and water), The large tunability collapse, or more interestingly the formation of “pairs” of atoms of different of cold atomic gases species that are correlated over long distances. allows to study interesting many body phenomena.
Ever since the achievement of Bose-Einstein A single-component gas of cold bosons, condensation of a dilute gas of alkali when confined to 1D, will not undergo Bose- (Rubidium) atoms in the summer of 1995, Einstein condensation since all possible fluc- the field of cold atomic gases has made tuations must propagate on a line and any astonishing experimental progress. The ulti- kind of ordering (like Bose-Einstein conden- mate goal has become to learn how to sation) will be strongly suppressed. manipulate cold atomic gases to realize exot- However, in the finite-size systems of exper- ic phases of matter. The latter may find imental interest, phase coherence can be applications in quantum information pro- approximately maintained over many times cessing and storage. It is also expected that the average atom-atom distance so that these they can provide us with new and key systems resemble very much a Bose-Einstein insights into the physics of quantum many- Condensate (BEC). This is why they are fre- body systems that may help us understand quently called quasi-condensates. However, some of the puzzling behaviour of the high- if the strength of the interactions is Tc copper-oxide superconductors and other increased, the (phase) fluctuations are exotic materials. enhanced and the system will not behave as a condensate anymore. This is the case as the One dimensional systems of cold atoms have extreme limit where no boson can pass each only recently become available, and are very other (i.e. the bosons become “hard core”) is interesting because of the strong enhance- approached. A gas of hard-core bosons is ment of correlations as the dimensionality of known in the jargon of the field as a Tonks the system decreases. So far, most experi- gas, in honor of Lewi Tonks, who first dis- ments are made with bosonic atoms (like cussed the properties of a classical gas of 87Rb) confined by very anisotropic potentials. hard-core particles in 1936. Between the However, not far in the future fermions (like Tonks gas limit and the quasi-condesate, the 6Li) will also be used. Bosons confined to one system exhibits a rather smooth crossover, dimension (1D) are interesting per-se, as and no new phenomena are expected. there are not many realizations of these sys- tems in Nature (apart from spins in highly On the other hand, when a two-component anisotropic magnetic materials). 1D gas is considered (a binary mixture), the
1 Donostia International Physics Center, San Sebastián 2 School of Physics and Astronomy, University of Birmingham, Edgbaston, U.K. 22 DIPC 02/03 resulting system exhibits a much richer and interesting behaviour. First of all, just like with ordinary (classical) fluids, the system can demix (like oil and water do at room temperature and pressure) if the two compo- nents repel sufficiently strongly, or it can col- lapse if they attract sufficiently strongly. However, the quantum nature of this matter leaves room for more surprises. In 1974 two American theoretical physicists ρ ρ stumbled upon a particular type of one- Schematic phase diagram with the boson(s) in the Tonks limit. | 01- 02| is the density difference dimensional matter. When opposite-spin electrons attract in a one-dimensional metal they could form pairs. The analogy with the ponents is a boson and the other is a fermi- so-called Cooper pairs, discovered by Leon on, we termed it of B+F type. We found that Cooper in 1957, and which eventually if the bosons of the same type repel each would be instrumental for understanding the other very strongly, i.e. if they are driven into mechanism of superconductivity in conven- the Tonks gas regime, and provided the tional superconductors (like lead or alu- number of particles of each species and the minum), was unavoidable. However, as velocity are equal and different species Luther and Emery cleverly pointed out, fluc- attract, they could form the same type of tuations would never allow the electron- pairs that Luther and Emery found for a one- pairs to condense (as Cooper pairs do in dimensional metal where electrons attract superconductors), and therefore establish a each other. macroscopic phase coherence throughout In a mixture of a boson and a fermion, this We have found the system. That is why the system would has interesting consequences, the pair (the an exotic phase exhibit a gap only to spin excitations and “composite fermion”) will behave as a fermi- where atoms of would remain gapless for charge excitations. on and therefore carries a finite momentum two difference In contrast, in higher dimensional materials which is of the order of the Fermi momen- species pair up in a condensation of Cooper pairs opens a gap to tum. This is somewhat analogous to the con- strongly correlated all excitations, both spin and charge, and densation of Cooper pairs at finite momen- cold atomic gas only in neutral systems (like in Helium 3) tum that takes place in certain superconduc- one can have a gapless collective mode tors under the influence of a strong magnet- confined to move known as the Anderson-Bogoliubov mode. ic field (the so-called Fulde-Ferrell-Larkin- in one dimension All in all, the model was the closest thing to Ovchinnikov state). However, the analogy a higher dimensional superconductor that cannot be pushed too far, because in contrast one can get in one dimension, and it goes to the latter systems, the composite fermions under the name of Luther-Emery liquid. would never condense even in higher Remarkably, we found that the phenomenon dimensions due to their statistics. In 1D discovered by Luther and Emery can also however, for sufficiently strong attraction take place in a binary mixture of two cold between the boson and the fermion, the gas atomic gases. In our letter, we studied two of composite fermions would still acquire types of these systems, depending on the sta- some superfluid properties. tistics of the components. Thus if the two REFERENCE components are bosonic, we termed the mix- M. A. Cazalilla and A. F. Ho, Physical Review ture of B+B type, whereas it one of the com- Letters 91, 150403 (2003)
DIPC 02/03 23 DIPC Highlight Role of Bulk and Surface Phonons in the Decay of Metal Surface States
by A. Eiguren1, B. Hellsing2, F. Reinert3, G. Nicolay3, E. V. Chulkov1,4, V. M. Silkin4, S. Hüfner3 and P. M. Echenique1,4
Understanding the temporal evolution of quasiparticles (electron and holes) on metal surfaces is of paramount importance to describe many important phenomena such as the dynamics of charge and energy transfer, quantum interference, and localization. Typically, the quantity used to characterize this temporal evolution is the lifetime, which refers to the Electron-phonon time the quasiparticle retains its identity. It is the interaction of the quasiparticle with the interaction gives metal (electrons, phonons...) what makes the lifetime finite. We present the first micro- important contribution to electron (hole) scopic analysis of the electron-phonon mechanism and find that its contribution, together dynamics on metal with the electron-electron mechanism, is crucial in order to understand the experimental surfaces and controls temperature lifetime of the sp surface state on Cu (111) and Ag (111). dependence of this dynamics.
The sp surface state in the L-gap of the to the lifetime broadening of surface elec- (111)-surface of noble metals forms a two- tron states, taking into account all electron dimensional (2D) electron gas and the elec- and phonon states involved in the e-p scat- tron-electron (e-e) contribution to the hole tering process. The theoretical analysis is lifetime has been rationalized in terms of a based on a calculation of the full Eliashberg dominant contribution from intraband spectral function, which enables us to transitions within the 2D surface state resolve, in detail, the contributions from band, screened by the underlying 3D bulk different phonon modes, as well as, the electron system, and in terms of interband general temperature dependence. Including transitions (bulk states → surface state) the e-e interaction, our theoretical results (Science, 288, 1399 (2000)). However, an are compared with new energy and temper- appropriate calculation of the electron- ature dependent high-resolution photoe- phonon (e-p) contribution to the lifetime mission data. broadening of surface states has not been done yet. Many properties of metals, such In Fig.1 the calculated temperature depen- as resistivity, specific heat, and supercon- dent e-p contribution (solid lines) to the ductivity, reflect the importance of the e-p lifetime broadening Γ together with e-e con- Γ interaction. The strength of this e-p cou- tribution ee (dotted lines) is compared with pling is usually measured in terms of a the measured temperature dependence of Γ parameter λ that depends on the energy (circles) for Cu (111) and Ag (111). The and momentum involved in the process insert shows the measured energy distribu- under consideration. We have presented a tion curves for Cu (111) for selected tem- theoretical analysis of the e-p contribution peratures.
1 Departamento de Física de Materiales and Centro Mixto CSIC-UPV/EHU, San Sebastián 2 Department of Physics, Chalmers University of Technology and Göteborg University, Sweden 3 Fachrichtung Experimentalphysik, Universität des Saarlandes, Saarbrücken, Germany 4 Donostia International Physics Center, San Sebastián 24 DIPC 02/03 Surface phonon modes are crucially important for the description of electron dynamics on surfaces. Fig.1. Temperature dependence of the lifetime of the sp surface state
In Fig.2 the calculated Γep (red lines) as well Γ Γ as ee+ ep (black lines) are shown for Cu (111) and Ag (111) together with the exper- imental results (diamonds) as a function of energy at T=30K. As follows from Fig. 2, the contribution from only the Rayleigh mode Γ (blue lines) gives about 40% of ep beyond the maximum phonon frequencies, indicat- ing that bulk phonons give most of the con- tributions in this range. But for binding energies below the maximum of the Rayleigh mode energy, this mode alone rep- Γ resent on average about the 85% of ep.
Detailed comparison of the theoretical results with photoemission data (this work and Phys. Rev. B 63, 115415 (2001)) as well as with scanning tunnelling spec- troscopy results (Science, 288, 1399 (2000)) shows an excellent agreement between the theory and experiments that opens new perspectives in investigations of dynamical processes on clean metal sur- faces as well as on surfaces with adatoms and adlayers at different temperatures.
REFERENCE A. Eiguren, B. Hellsing, F. Reinert, G. Nicolay, E. V. Chulkov, V. M. Silkin, S. Hüfner and P. M. Echenique, Physical Review Letters 88, 066805 (2002) Fig. 2. Lifetime broadening of the electron state depending on its binding energy
DIPC 02/03 25 DIPC Highlight Cherenkov Effect in Photonic Crystals
by F. J. García de Abajo1, A.G. Pattantyus-Abraham2, N. Zabala1,3, A. Rivacoba1,4, M.O. Wolf 2, and P. M. Echenique1,4
Like the wake produced by a boat moving faster than surface waves in a quiet lake, fast electrons moving faster than light in a dielectric produce the so-called Cherenkov radiation, which leads ultimately to stopping of the projectiles. This effect has been observed for electrons traversing photonic crystals, where light is subject to a periodically modulated dielectric constant and allowed to propagate within so-called photon bands, similar to electronic bands in solids. The electrons lose energy to produce photons with probability proportional to the local density of the photonic states at the position of the electron beam. This permits us to map photonic bands by observing the energy and angle distribution of the transmitted electrons. Cherenkov light can reflect how photons propagate in photonic crystals.
Light can be slowed in matter so that charges traveling faster that it may lose part of their energy to produced a cone of Cherenkov light emission, similar to the wake of a boat moving faster than surface waves in water. The same phenomenon can take place if the charges move inside a photonic crystal, where light is subject to propagation only along certain directions for given frequencies, and the resulting light emission must reflect the complexi- ties of the photonic band structure in these materials.
Our group, working in collaboration with Dr. Andras Pattantyus and Dr. Michael Wolf of the University of British Columbia (Canada), have managed to prove this effect by observing energy losses in fast electrons transmitted through pores drilled in 1-micron thick alumina films. The transmitted electrons exhibited a marked tendency to lose energy in the 7- Fig. 1. Cherenkov losses in a photonic crystal 8.5 eV region, depending on the velocity of the electrons and in good agreement with calculations of light emission proba-
1 Centro Mixto CSIC-UPV/EHU and Donostia International Physics Center, San Sebastián 2 Department of Chemistry, 26 DIPC 02/03 University of British Columbia, Vancouver, Canada 3 Departamento de Electricidad y Electrónica, UPV/EHU Bilbao, Spain 4 Departamento de Física de Materiales, UPV/EHU, San Sebastián Fig. 2. Mapping photonic bands with fast electrons
bility, which is more pronounced at those Photonic bands are mapped by energy energies. The electrons were made to pass and angle distributions of fast electrons through the holes without actually touch- transmitted through photonic crystals. ing the material, and the fact that alumina is transparent across distances of several microns at those photon energies led the researchers to conclude that the observed energy losses must arise from Cherenkov 91, 143902, 2003), as shown in Fig. 2, that light emission. More precisely, Fig. 1 depicts a schematic diagram of a two- shows a transmission electron microscope dimensional crystal made of cylindrical image of a porous alumina film (a), a holes, along with its first Brillouin zone schematic view of one of the holes show- (a), the band structure of this crystal and ing the electron trajectory (b), and the dis- its variation with light momentum parallel tribution of electrons as a function of the to the cylinders q (b), and a cut of the ω energy that they have lost (c), theory bands along the =qv plane (c). Electrons (symbols) compared with experiment moving with velocity v along the cylinders (curve), with clear evidence of the can only sense photonic states that satisfy Cherenkov effect (7 eV peak). this condition. The underlying density plot in (c) shows the probability that the Unlike Cherenkov emission in a homoge- electrons lose a certain amount of energy neous medium, the restriction imposed by w with their trajectory is deflected by a a 2D patterning of holes in the alumina given momentum within the first Brillouin films limited this emission to within the zone. abovementioned energies. Further analysis of the bending in the trajectory of the elec- REFERENCE F. J. García de Abajo, A. G. Pattantyus-Abraham, trons can provide a basis for direct map- N. Zabala, A. Rivacoba, M. O. Wolf, and P. M. ping of photonic bands by fast electrons, Echenique, Physical Review Letters 91, 143902 theory suggets (see Physical Review Letters (2003)
DIPC 02/03 27 DIPC Highlight Interplay of Surface Plasmons and Image States
by A. García-Lekue1, J.M. Pitarke1,2, E.V. Chulkov2,3, A. Liebsch4 and P.M. Echenique2,3 Our investigations on the combined effect of single-particle and collective surface excitations in the decay of image-potential states on Ag surfaces provide new insight to elucidate the origin of the long-standing discrepancy between experimental measure- ments and previous theoretical predictions for the lifetime of these states. Although sur- The coupling of excited states with the solid face-plasmon excitation had been expected to reduce the image-state lifetime, we have governs the cross demonstrated that the subtle combination of the spatial variation of s-d polarization in Ag sections and branching and the characteristic non-locality of many-electron interactions near the surface yields ratios of practically all electronically induced surprisingly long image-state lifetimes, in agreement with experiment. adsorbate reactions at metal surfaces. Fundamental concepts in condensed matter The broadening (and therefore finite life- physics are those of surface plasmons and time) of the first (n=1) image state at the Γ image states. Surface plasmons, which are point on the Ag(100) surface mainly origi- quanta of collective oscillations of electrons nates in processes in which the image-state at metal surfaces, crop up in a number of electron with an energy of 3.9 eV above the scenarios from electron energy loss to the Fermi level decays into an empty state with colourful appearance of suspensions of small energy still above the Fermi energy. These metallic particles, surface-plasmon reso- processes can be realized by transferring nance technology, and a wide range of pho- energy and momentum to an excitation of tonic applications. Image states are quan- the medium, thereby creating either an elec- tized electronic states that are observed out- tron-hole pair or a collective surface excita- side certain metal surfaces due to the attrac- tion of energy smaller than 3.9 eV. The ener- tive image potential that occurs between the gy of surface plasmons in Ag is 3.7 eV. electron and the solid. Image states dynam- The inelastic broadening of excited states in ics provides insight into the investigation of solids can be obtained from the projection the coupling of excited surface electronic (over the excited state wavefunction) of the states with the underlying substrate. This imaginary part of the so-called electron self- coupling of these states with the underlying energy of many-body theory, which accounts substrate is known to govern the cross sec- for the many-body interactions in the solid. tions and branching ratios of practically all Following this formalism, we have investi- electronically induced adsorbate reactions at gated the decay of the Ag (100) n=1 image metal surfaces. state by treating Auger-like single-particle and collective surface excitations on the same In most metals, there is no interplay between footing. A consistent treatment of these decay surface plasmons and image states, which is channels is particularly important because of due to the fact that the surface-plasmon the near-degeneracy of the image state ener- energy is typically too large for image states gy with the Ag (100) surface plasmon. to couple with them. In silver, however, the presence of occupied narrow bands of d elec- The surprising and novel result of our work trons considerably reduces the surface-plas- is that, although the imaginary part of the mon energy, and the relaxation of image image-state self-energy is enhanced due to states via the creation of surface collective the presence of the plasmon decay channel, excitations becomes feasible in this material. interferences resulting from the non-locality
1 Departamento de Física de Materia Condensada, UPV/EHU, Bilbao, Spain 2 Centro Mixto CSIC-UPV/EHU 28 DIPC 02/03 and Donostia International Physics Center, San Sebastián 3 Departamento de Física de Materiales, UPV/EHU, San Sebastián 4 Institut für Festkörperforschung, Forschungszentrum Jülich, Germany does not occur at z=z', as would be the case in the interior of the solid; instead, it lags behind and remains localized near the sur- face where the image-state wave function is negative. Consequently, there is a major interference contribution to the projection of Im[-Σ] over the image-state wave function, which is negative and yields a large reduc- tion of the image-state broadening. Despite the enhancement The role that the screening of d electrons of the image-state plays lowering the surface-plasmon energy, self-energy in Ag due to and therefore opening a new coupling of the decay via surface image states with the solid, is particularly plasmons, the highly pronounced on the vacuum side of the sur- nonlocal character of face, where negative interference dominates. the self-energy in the Energetic diagram of the decay of the first Hence, the combined effect of decay via sur- Ag (100) image state face plasmons and nonlocality of the self- surface region ultimately energy is a considerably reduced lifetime leads to a surprisingly of the self-energy lead to a smaller overall broadening. While in the absence of d elec- small lifetime broadening, image-state broadening, in agreement with trons the broadening of the n=1 image state in agreement with experiment. This elucidates the origin of the on Ag (100) would be 18 meV, our theory experiment. long-standing discrepancy between experi- (with d electrons and surface-plasmon decay mental measurements and previous theoreti- included) yields a broadening of 12 meV cal predictions for the lifetime of these states. (i.e., a lifetime of 55x10-15s) in excellent First-principles descriptions of electron agreement with recently reported time- dynamics in the bulk of noble metals show resolved two-photon photoemission (TR- that deviations from electron dynamics in a 2PPE) measurements. gas of sp electrons mainly originate in the participation of d electrons in the screening REFERENCE A. García-Lekue, J. M. Pitarke, E. V. Chulkov, A. of electron-electron interactions. Hence, in Liebsch, and P. M. Echenique, Physical Review order to avoid the use of too-expensive ab Letters 89, 096401 (2003) initio techniques at the noble metal surface Ag (100), the approach we have undertaken is based on (i) the use of a physically moti- vated one-dimensional potential which accu- rately accounts for the dynamics of sp valence electrons, and (ii) the replacement of occupied d bands in Ag by a polarizable medium giving rise to additional screening. We emphasize that our approach provides a coherent treatment of single-particle and col- lective surface excitations. The n=1 image-state wave function on Ag (100) (dotted line in the figure, where z is the coordinate normal to the surface) has a maximum at a few angstroms outside the crystal edge (z=0), which we choose to be located half a lattice spacing beyond the last atomic layer. The solid line in the figure shows the imaginary part of the n=1 image- state self-energy (this nonlocal quantity Im[-Σ] couples the coordinates z and z') versus z for a fixed value of z' outside the solid (red cir- cle). We note that the main peak of Im[-Σ] Wave function and imaginary part of the n=1 image state self-energy
DIPC 02/03 29 DIPC Highlight Nonlinear Screening in Two-Dimensional Electron Gases
by E. Zaremba1,2, I. Nagy3,2, and P.M. Echenique4
A charged impurity or projectile inmersed in a metal induces the rearrangement of the electrons around it, providing the total screening of the charge. Typically, the impurity represents such a strong perturbation that a nonlinear screening theory is needed to account for the modifications of the local electronic structure. The possible realization of quasi-two-dimensional systems in a variety of contexts (semiconductor heterostructures, electrons on the surface of liquid helium, layered materials...), has led us to study the screening of a point charge in a two-dimensional electron gas using a density functional method. In marked contrast to the three-dimensional case, In the high density limit, we find that the screened potential for a proton supports a bound state even in the the screening density high-density limit. in a two-dimensional electron gas is simply pro- portional to the perturbing potential.
Today condensed matter physics is by far the Pauli exclusion principle are included by largest field of physics. It is concerned with addition of the exchange-correlation potential. the study of solids. A subtle task considering the huge number of particles one has to deal The capability of this practical mapping with (a mollar quantity of a solid contains as between the real, interacting many-electron many as 1023 atoms). Different theories have system and an idealized system of noninter- been developed in finding approximations to acting electrons moving in an effective sin- handle this problem. Among them, modern gle-particle potential, still remained as a non- density-functional theory (DFT) makes two trivial question for reduced dimensions. The kinds of contribution to the science of mul- possible realization of two-dimensional (2D) tiparticle quantum systems. The first is in the electron systems in a variety of context (semi- area of fundamental understanding, since DFT conductor heterostructures, image or band- focuses on quantities in the real coordinate gap surface states at metal surfaces, and lay- space, principally on the electron density ered materials) confirms the relevance of this n(r). This quantity, similarly to the exchange- question. In all these cases, the interaction of correlation hole density, is physical and external charges with the two-dimensional transparent. Their understanding provides a electron gas (2DEG) is a problem of both complementary insight into the nature of fundamental and practical interest. Experi- multiparticle systems. The second contribu- mentally, the powerful scanning tunneling tion is practical. The theory leads to self-con- microscopy offers a direct means of deter- sistent field equations, similar to the Hartree mining the modulated electron density equations, in which the effects due to the through the observation of induced Friedel interparticle Coulomb interaction and the oscillations. Furthermore, transport of elec-
1 Department of Physics, Queen’s University, Kingston, Ontario, Canada 2 Donostia International Physics Center, San Sebastián 3 Department of Theoretical Physics, Technical University of Budapest, Hungary 30 DIPC 02/03 4 Departamento de Física de Materiales and Centro Mixto CSIC-UPV/EHU, San Sebastián Fig. 1. Nonlinear (solid) and linear (chain) screened potentials for an antiproton trons is often limited in real matter by impu- rity scattering and, thus, a detailed knowledge of the scattering potential is also needed. All these reasons motivated us to investigate within the context of DFT, the nonlinear screening of a point charge, Z, located in the In a two-dimensional electron gas, a proton can plane of a 2DEG. bind two electrons even in the high density limit. As is the case in 3D, the screening potential of a negatively charged impurity (an antipro- ton, for instance) repels electrons almost completely from the charge, leaving exposed the positive background of the metal, which neutralizes the impurity. This repulsion, however, is not enough to create an attractive potential sufficiently strong to bind an elec- tron, as was suggested in a linear treatment of the screening.
The results for a positive impurity are quite different. In marked contrast to the situation in 3D, we find that the screened potential for a proton supports a bound state even in the high-density limit. This result would invali- date the applicability of perturbation theory in this limit. We prove, however, that the results of linear theory are in fact correct even though bound states exist. These results find application in a variety of problems, such as charged impurity scattering and the stopping power of charged projectiles, we also calculated.
REFERENCE “Nonlinear Screening in Two-Dimensional Electron Gases”, E. Zaremba, I. Nagy, and P.M. Echenique, Fig. 2. Bound state eigenvalue for a proton as a function of Physical Review Letters 90, 046801 (2003) the 2D electron gas density
DIPC 02/03 31 DIPC Highlight Non-gaussian Nature of the α-relaxation of Glass-forming Systems*
by J. Colmenero1,2,3, A. Arbe2, F. Alvarez1,2, M. Monkenbusch4, D. Richter4, B. Farago5 and B. Frick5
Molecular dynamics (MD) simulations on glass forming systems of very dif- ferent nature (Selenium, ortotherphenyl, water,…) have shown a series of “uni- α versal features” for the non-Gaussian parameter 2(t) corresponding to the self- motion of the atoms in the α-relaxation regime. A combination of MD-simula- tions and neutron scattering on polyisoprene has allowed us to establish that α the above mentioned “universal features“ of 2(t) can also be found in glass- How do atoms forming polymers, and are nicely captured by a simple anomalous jump diffu- move during the sion model with a distribution of jump lengths. structural relaxation? Key to understand the glass transition! One of the most intriguing problems in con- This is in apparent contradiction to results densed matter physics is the glass transition from MD-simulations on glass forming systems α phenomenon, caused by the freezing of the other than polymers. There, 2(t) shows a structural (α) relaxation in a glass-forming maximum that increases with decreasing system. Therefore, the understanding of the temperature and shifts according to the ther- molecular motions during this relaxation is mal behaviour of the structural relaxation of utmost importance to shed some light on time. Thus the question arises: Do glass the glass formation process. Neutron scatter- forming polymers behave in a different way? ing (NS) and Molecular Dynamics (MD) sim- To answer this question we decided to take a ulations are essential for this goal. During twofold approach: we performed fully atom- last years, extensive NS investigations of the incoherent scattering function Fs(Q,t) have established a universal behaviour for the self- atomic motions in the α-relaxation regime of glass forming systems including polymers. As Figure 1 evidences, Fs(Q,t) shows a stretched exponential functional form char- acterized by the exponent β: ∝ τ β Fs(Q,t) exp[-(t/ w) ] (1) τ with a characteristic time w that clearly τ depends on Q, w(Q). This observation implies the diffusive nature of the atomic motions in this regime. Further-more, in the Q-regime approx. 0.2 ≤ Q ≤ 1.5 Å-1 the Q-dependence τ τ of w in polymers can be described as w(Q) ∝ Q-2/β (inset of Fig. 1), implying a Gaussian Figure 1: Fs(Q,t) measured on PI at 340 K. Solid lines: fits with Eq. (1). Inset: master curve giving the form of Fs(Q,t) with negligible values for the τ β α Q-dependence of w built with results from six different non-Gaussian parameter 2(t). polymers (see legend), applying polymer-dependent normalising factors (tp). Solid line: Gaussian behaviour.
1 Departamento de Física de Materiales UPV/EHU, San Sebastián 2 Unidad de Física de Materiales CSIC-UPV/EHU, 32 DIPC 02/03 San Sebastián 3 Donostia International Physics Center, San Sebastián 4 Institut für Festkörperforschung, Forschungszentrum Jülich, Germany 5 Institut Laue-Langevin, Grenoble, France istic MD-simulations and NS measurements We find polymer on the same polymer, polyisoprene (PI) [1]. behavior similar Figure 2 shows the obtained Q-dependence τ to other glass forming of w. An impressive agreement is found between both kinds of results, validating the systems MD-simulations. The data univocally con- firm the Gaussian-like behaviour in the Q- range approx. Q ≤ 1 Å-1, while clear signa- tures of deviations become evident at higher Q-values. Having established confidence on the real- ism of our MD-simulations, we can take advantage of them and compute magnitudes that are not easily experimentally accessible, α like 2(t) and the mean squared displace- ment
*An extended version of this paper has also been recently published in the MODELLING section of the Scientific Highlights of the 2003 ANNUAL REPORT of the Institut Laue-Langevin (ILL), Grenoble (France) Figure 2: Master curve constructed combining NS and MD-simulations results for PI. T-dependent shift REFERENCE [1] A. Arbe, J. Colmenero, F. Alvarez, M. factors aT have been applied. Dashed line: Gaussian prediction; solid line: description in terms of the Monkenbusch, D. Richter, B. Farago and B. Frick, anomalous jump diffusion model with the distribution Physical Review Letters 89 (2002) 245701; Phys. of jump lengths shown in the inset. Rev. E 67 (2003) 51802
DIPC 02/03 33 DIPC Highlight Chain Connectivity and Segmental Dynamics of Miscible Polymer Blends
by E. Leroy3, A. Alegría1,2 and J. Colmenero1,2,3 We have experimentally demonstrated the ability of the effective Polymer blending is concentration concept to quantitatively predict the component dynamics a convenient way in three model miscible polymer blends. for obtaining new materials with tailor made properties.
nectivity effects. In a miscible polymer blend A/B, the chain connectivity imposes that the local environment of a segment for instance of polymer A is (on average) necessarily rich- er in this component as compared to the bulk mean composition . Thus, the more flexible component of the blend will move faster than the more rigid one despite the system is miscible. To account quantitatively for this effect, the concept of effective local concentration has been introduced. The effec- tive local concentration sensed by a polymer component, can formally be expressed as: eff= S+(1- S) eq.1 being S the so called “self-concentration” of the polymer segment considered. Obviously, the value of eff depends on the considered Figure 1: Schematic representation of the length scale length scale, approaching unity for very dependence of the effective concentration. short length scales and the average concen- tration, , for large length scales (see figure Polymer materials, usually referred to as 1). Recently, it has been proposed that the plastics, are found everywhere in the normal relevant length scale for the polymer seg- life. A route used to obtain new polymer mental dynamics (the molecular motions materials is by combining already existing responsible of the glass transition phenome- polymers, which allows tuning the desired non) is the Kuhn length (lK), defined as the properties of the resulting material. Among length along the chain contour that makes the broad range of multicomponent polymer the orientation of a given chain bond to be materials, a family of both, fundamental and independent of the orientation of the chain technological interest is that of the binary bond at the origin. On the basis of this miscible polymer blends. These systems are assumption S can be calculated as the con- homogeneous mixtures of macromolecular centration of monomers of a given chain 3 chains of two types. However, they present component within a volume V~lK centered what is referred to as dynamical heterogene- in a segment of the same chain. ity, i.e., the motions of the segments of the two polymer components occur with signifi- The existence of two different segmental cantly different time scales. A way to under- dynamics in a miscible blend would imply stand the dynamic heterogeneity of miscible the presence of two distinctive glass transi- polymer blends is to consider the chain con- tion processes — and therefore they should
34 DIPC 02/03 1 Departamento de Física de Materiales UPV/EHU, San Sebastián 2 Unidad de Física de Materiales CSIC-UPV/EHU, San Sebastián 3 Donostia International Physics Center, San Sebastián Two different segmental depict two glass transition temperatures, Tg- each associated to one of the two polymer dynamics would imply components. The way that has been pro- two distinctive glass posed to calculate these effective glass transi- transition temperatures. tion temperatures Tgeff( ) for each compo- nent in the blend is to use the concentration dependence of the macroscopic (average) glass transition temperature Tg( ), as mea- sured in a standard differential scanning calorimetric (DSC) experiment, according to Figure 2: Determination of the glass transition the following relationship: temperatures. DSC: macroscopic Tg and TSDC: Tgeff of the dielectrically active component. Tgeff( )=Tg( eff) eq.2 Dielectric measurements on miscible poly- mer blends can be used to investigate selec- blend system, we first fitted the concentra- tively a single component if the other does tion dependence of the bulk glass transition not contribute to the dielectric relaxation temperature measured by DSC. In a second process. Taking advantage of this capability, step, we calculated the corresponding values in this work[1] we have tested in a quantita- of Tgeff of the dielectrically active component tive way the accuracy of the effective con- according to eq 2. A remarkably good quan- Dielectric techniques centration approach above described to titative agreement between the experimental allow us to investigate account for the dynamical heterogeneity of values and the calculated Tgeff curves can be selectively the dynamics miscible polymer blends. observed for all measured blends (see Fig. 3). of a single component Three model miscible blends have been This result demonstrates the ability of the in blend systems. studied by combining DSC and Thermally effective concentration approach to account Stimulated Depolarization Current (TSDC). quantitatively for the dynamical heterogene- This second technique can be considered as ity of miscible polymer blends. Furthermore, a dielectric sensitive equivalent of DSC and it this good agreement pointed out to lk as the allows determining the glass transition tem- relevant length scale for the glass transition perature sensed by the dielectrically active phenomenon in polymers, i.e. a few segments present in the polymer blend. The nanometers, which is much shorter than that three blend systems studied take profit of commonly assumed. this selectivity. In poly(vinyl methyl ether)/polystyrene (PVME/PS), only the lower REFERENCE Tg component (PVME) is dielectrically active. [1] E. Leroy, A. Alegría, and J. Colmenero In polystyrene/poly-o-chlorostyrene (PS/PoClS), Macromolecules 35, 5587 (2002) PoClS is the dielectrically active and the highest Tg component. Finally, in PVME/PoClS The effective both components are dielectrically active but concentration with a very high Tg difference, which should concept captures allow to resolve the corresponding dielectric quantitatively contributions. DSC measurements showed a single heat capacity step for all blends, con- the dynamical firming their miscibility. Some typical TSDC heterogeneity measurements are illustrated in figures 2. It of miscible is apparent that whereas for pure PVME both polymer blends. techniques provide essentially the same value of Tg, for the PVME/PS blends the TSDC peak maximum occurs at a temperature sig- nificantly different (lower) than the calori- metric Tg, (middle point of the heat capacity step). The glass transition temperatures Figure 3: Concentration dependence of the macroscopic obtained for the PVME/PoClS blends using and effective glass transition temperatures on both DSC and TSDC data are plotted on PVME/PoClS blends. The lines for the effective glass transition temperatures of the two components figure 3. To have a quantitative test of the (solid lines) were obtained from that of the macroscopic “effective concentration” approach, for each Tg( ) (dotted line) using eq. 2.
DIPC 02/03 35 DIPC Highlight Crossover from α-relaxation to Rouse Dynamics
by A. Arbe1, J. Colmenero1,2,3, D. Richter4, M. Monkenbusch4, L. Willner4, B. Farago5
We report on a large experimental effort exploring the dynamics of poly(vinyl ethylene) on length scales covering Rouse dynamics and below. The results establish for
Is it possible to the first time the simultaneous existence of a generic sublinear diffusion regime which experimentally clarify underlies the α-process in addition to the Rouse process. Both regimes are separated by the independent a well defined dynamic cross over. From that the size of the Gaussian blobs making up existence of a generic dynamic regime of the Rouse model is determined directly. The glassy dynamics is identified as subdiffusive sublinear diffusion motions occurring within these Gaussian blobs. associated with the α-process aside the Rouse process? shown that the protons perform sublinear diffusion with a mean-square displacement (msd)
1 Departamento de Física de Materiales UPV/EHU, San Sebastián 2 Unidad de Física de Materiales CSIC-UPV/EHU, 36 DIPC 02/03 San Sebastián 3 Donostia International Physics Center, San Sebastián 4 Institut für Festkörperforschung, Forschungszentrum Jülich, Germany 5 Institut Laue-Langevin, Grenoble, France Figure 2. τ β β (a) Sself(Q,t). Solid lines: KWW fits (Aexp[-(t/ w) ]) with =0.5. (b) Protons msd obtained from the curves in (a) for Q > QR. instruments used were IN15 (ILL) and the the atoms within the polymer which are sub- A cross over length NSE spectrometer at the FRJ-2 (Jülich). For a ject to specific intra- and inter-molecular scale lc ≈ 24 Å (≈ ten first time we have been able to distinguish forces. The coarse grained MD-simulations monomers) defines clearly two separated dynamic regimes of and MCT calculations based on bead and the size of a Gaussian sublinear diffusion [5]. spring models [2,3] do not reveal this α- blob underlying the Figure 1 compares the experimental S (Q,t) regime, since it appears to relate to the inter- chain Rouse motion. The with the Rouse prediction. For small Q the nal dynamics within the Gaussian blobs. data follow well the theory. Thus, in this α-process relates to Q-range the particles within the chain per- REFERENCES the internal dynamics form sublinear diffusion:
DIPC 02/03 37 DIPC Highlight Rings Dancing in The Disorder*
by S. Arrese-Igor1, A. Arbe2, J. Colmenero1,2,3, A. Alegría1,2 and B. Frick4
By means of quasielastic neutron scattering we have studied the phenylene rings’ dynamics in the engineering thermoplastic polysulfone in the glassy state. The wide
dynamic range covered has allowed us to identify the simultaneous occurrence of fast Understanding the oscillations and π-flips. A model combining these two motions nicely describes the results molecular motions in the whole dynamic range investigated. The structural disorder characteristic of the underlying secondary relaxations in polymers amorphous state leads to broad distributions of characteristic times. can help to design materials with tailor made properties.
Have you ever realized the importance of plastics in your daily life? Look around. You can find them in your computer, printer, furniture, car,...everywhere. This is because they are durable, light, cheap, and their good mechanical and thermal properties make them suitable for a huge number of applica- tions. Engineering thermoplastics like poly- carbonate or polysulfone have for these rea- sons a salient important technological signif- icance. Their interesting ultimate mechanical properties are probably related to the ability of these polymers to accommodate a stress Figure 1. PSF monomer. The chain continues in the blue ends. with highly activated molecular motions, in these cases likely involving π-flips of their Here we have exploited NS capabilities for phenylene rings. That is why considerable deciphering the microscopic motions under- efforts have been made to identify the mole- gone by polysulfone phenylene rings deep in cular origin of the so called secondary relax- the glassy state with a twofold aim: con- ations in polymers. Though the existence of tribute to the fundamental question about these processes and their main general fea- the origin of secondary relaxations in poly- tures are established for many decades, their mers and provide useful information for fur- microscopic origin remains elusive. This is ther design of plastics with tailor made due to the fact that they have traditionally mechanical properties. been studied by relaxation techniques like Mechanic (MS) and Dielectric (DS) Spec- The measurements were performed at the troscopy that do not provide microscopic Institute Laue-Langevin (ILL) on polysulfone information and space resolution. On the (Tg = 460 K) with deuterated methyl groups other hand, the few existing Neutron (Figure 1), covering the micro- (≈ 0.1 ps to Scattering (NS) studies on the molecular 20 ps) and mesoscopic (≈ 100 ps to 1 ns) motions behind the secondary relaxations in timescales. The spatial resolution of NS tech- polymers have been performed close or niques has been exploited to identify the above the glass transition temperature Tg, nature of the dynamical processes detected. where the main α-relaxation is also active. The geometry of the motions involving
1 Departamento de Física de Materiales UPV/EHU, San Sebastián 2 Unidad de Física de Materiales CSIC-UPV/EHU, 38 DIPC 02/03 San Sebastián 3 Donostia International Physics Center, San Sebastián 4 Institut Laue-Langevin, Grenoble, France Figure 2: Q-dependence of the magnitudes reflecting the geometry of the motion in the mesoscopic (a) and microscopic (b) timescales. Lines indicate the Figure 3: Activation energy distributions for expectation for jumps of the aromatic protons between two equivalent posi- the flip and oscillatory motion. tions separated a distance d= 4.3 Å (dashed lines) and d= 1.5 Å (solid lines).
phenylene rings can be envisaged through these relaxation mechanisms, broad distribu- Neutron scattering the Q-dependence of the scattered intensi- tions of activations energies have to be allows to identify ties. As commented above, a movement that invoked (Figure 3). They are originated by two kinds of motion π is suspected to occur is a -flip of the pheny- the packing heterogeneity characteristic for for phenylene rings lene ring. Then the motion of the aromatic the amorphous nature of polymers. The hydrogens would correspond to a jump over mean activation energy value obtained for two equivalent positions separated by 4.3 Å, the flips, ≈ 0.43 eV, agrees well with that leading to a maximum in the quasielastic found by spectroscopic techniques in similar intensity at about 1 Å-1. Is this expectation systems for the secondary γ-relaxation— realized in our experiments? Look at Figure responsible for the good mechanical proper- 2. For the highest temperatures investigated, ties. On the other hand, the oscillations the motion observed in the mesoscopic win- show an amplitude that increases with tem- dow indeed corresponds to such a flip. perature and a mean activation energy, about Disorder leads However, on the other extreme, the lowest 0.2 eV, close to that determined for methyl to broad distributions temperatures showing relaxational features group rotations by NMR and the δ-relaxation of barriers on the microscopic window display a com- by MS. In the proposed scenario, the appar- pletely different Q-modulation, that would ent activation energy for flips would repre- reflect a much more restricted motion in sent a real potential barrier over which the space (amplitudes of ≈ 1.5 Å). This dynami- phenylene ring jumps. In contrast, oscilla- cal process might be interpreted as pheny- tions would take place – probably correlated lene ring small angle oscillations around the with other fast motions with small associated main chain axis, and clearly dominates in the spatial scales like methyl group rotations — microscopic window. However, with increas- as a result of rapid fluctuations of the single ing temperature contributions of the π-flips particle potential seen by the phenylene ring, also appear there (see the clear “bump” at and produced by the surrounding atoms. In 450 K). In a similar way, at mesoscopic scales this case, the apparent activation energy for The microscopic the high Q-intensity resolved at T ≤ 300 K oscillations would only reflect the character- motions here unveiled indicates the contribution of the small ampli- istic time of such fluctuations. seem to be responsible tude motions. Thus, both processes con- for the secondary tribute to both windows. A global descrip- *An extended version of this paper has also been relaxations observed tion considering the two motions is neces- recently published in the SOFT MATTER section sary to reproduce the experimental results in of the Scientific Highlights of the 2003 ANNUAL by spectroscopic the full dynamic range investigated. REPORT of the Institut Laue-Langevin (ILL), techniques Grenoble (France) A model considering statistically indepen- dent π-flips and small angle oscillations for REFERENCES phenylene ring motion [1] allows a nice [1] S. Arrese-Igor, A. Arbe, A. Alegría, description of the experimental observa- J. Colmenero and B. Frick, J. Chem. Phys. 120, tions. Reflecting the effect of disorder in 423 (2004)
DIPC 02/03 39 DIPC PUBLICATIONS DIPC plays a leading role in basic research. 02/03
DIPC 02/03 41 02 Publications 2002
Component Dynamics in Polymer Blends. A Combined QENS and Dielectric Spectroscopy Invetigation. S. Hoffmann, D. Richter, A. Arbe, J. Colmenero, and B. Farago. Applied Physics A 74, 442 (2002).
The rotational barrier for methyl group dynamics in anhydrous sodium acetate. A. Moreno, A. Alegría, J. Colmenero, and B. Frick. Applied Physics A 74, S1351(2002).
Neutron scattering on partially deuterated polybutadiene. S. Kahle, L. Willner, M. Monkenbusch, D. Richter, A. Arbe, J. Colmenero, and B. Frick. Applied Physics A 74, S371 (2002).
Methyl group dynamics in a glass and its crystalline counterpart by neutron scattering. A. Moreno, A. Alegría, J. Colmenero, and B. Frick. Applied Physics A 74, S424 (2002).
Secondary Relaxation on Some Engineering Thermoplastics by Neutron Scattering and Dieelctric Spectroscopy. S. Arrese-Igor, A. Arbe, A. Alegría, J. Colmenero, and B. Frick. Applied Physics A 74, S454 (2002).
Ag-induced zero- and one-dimensional nanostructures on vicinal Si(111). J. Kuntze, A. Mugarza, and J.E. Ortega. Applied Physics Letters 81, 13 (2002).
Spectral migration of excitation energy among Nd3+ ions in fluoroarsenate glasses. R. Balda, L.M. Lacha, M.A. Arriandiaga, J. Fernandez, and J.L. Adam. C.R. Chimie 5, 725 (2002).
Mechanical properties of carbon nanotubes: a fiber digest for beginners. J.P. Salvetat Delmotte and A. Rubio. Carbón 40, 1729 (2002).
Excitation Energies from Time-Dependent Density-Functional Formalism for Small Systems. F. Aryasetiawan, O. Gunnarsson, and A. Rubio. Europhysics Letters 57, 683 (2002).
Low-Energy properties of a one-dimensional system of interacting bosons with boundaries. M.A. Cazalilla. Europhysics Letters 59, 793 (2002).
Monocrystalline 2-Adamantylamino-5-Nitropyridine (AANP)- A Novel Organic Material for Laser Raman Converters in the Visible and Near-IR. A.A. Kaminskii, T. Kaino, T. Taima, A. Yokoo, K. Ueda, K. Takaichi, J. Hulliger, H.J. Eichler, J. Hanuza, J. Fernández, R. Balda, M. Moczka, and G.M.A. Gad. Journal Applied Physics 41, L603 (2002).
Visible luminescence in KPb2Cl5:Pr3+ crystal. R. Balda, M. Voda, M. Al-Saleh, and J. Fernández. Journal Luminescence 97, 190 (2002).
Partial Structure Factors of a Simulated Polymer Melt. F. Alvarez, A. Arbe, J. Colmenero, R. Zorn, and D. Richter. Journal of Computational Material Science 25, 596 (2002).
42 DIPC 02/03 Heterogeneous Structure of Poly(vinyl chloride) as the Origin of Anomalous Dynamical Behavior. A. Arbe, A. Moral, A. Alegría, J. Colmenero, W. Pyckhout-Hintzen, D. Richter, B. Farago, and B. Frick. Journal of Chemical Physics 116, 1336 (2002).
Can optical spectroscopy directly elucidate the ground state of C20 ?. A. Castro, M.A.L. Marques, J.A Alonso, G.F. Bertsch, K. Yabana, and A. Rubio. Journal of Chemical Physics 116, 1930 (2002).
Interaction of molecular and atomic hydrogen with (5,5) and (6,6) single wall carbon nanotubes. J.S. Arellano, L.M. Molina, A. Rubio, M.J. Lopez, and J.A. Alonso. Journal of Chemical Physics 117, 2281 (2002).
Vibrational spectroscopy on single C60 molecules: The role of molecular orientation. J. I. Pascual, J. Gómez-Herrero, D. Sánchez-Portal, and H.-P. Rust. Journal of Chemical Physics 117, 9531 (2002).
Image-potential induced states at metal surfaces. P. M. Echenique, J. M. Pitarke, E. V. Chulkov, and V. M. Silkin. Journal of Electron Spectroscopy 126, 163 (2002).
Development of the scattering theory of X-ray absorption and core level photoemission. J. J. Rehr, W. Schattke, F. J. García de Abajo, R. Díez Muiño, and M. A. Van Hove. Journal of Electron Spectroscopy and Related Phenomena 126, 67 (2002).
Photoelectron spectroscopy of atomic wires. F.J. Himpsel, K.N. Altmann, J.N. Crain, A. Kirakosian, J.L. Lin, and A. Liebsch. Journal of Electron Spectroscopy and Related Phenomena 126, 89 (2002).
DSC studies of finemet-type glass-coated microwires. V. Zhukova, S. Kaloshkin, A. Zhukov, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 108 (2002).
Correlation of magnetic and structural properties of glass-coated Cu-based microwires. J.J. del Val, A. Zhukov, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 126 (2002).
Electronic structure and prediction of magnetism in metallic nanowires. N. Zabala, M.J.Puska, A. Ayuela, H. Raebiger, and R.M. Nieminen . Journal of Magnetism and Magnetic Materials 249, 193 (2002).
Effect of annealing on surface domain structure and magnetostriction of neat zero magnetostrictive Co-rich wire. A. Chizhik, V. Zhukova, A. Zhukov, J.M. Blanco, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 244 (2002).
Magneto-optical investigacion of magnetization reversal in nearly zero magnetostrictive Co-rich wire and microwire. A. Chizhik, A. Zhukov, J.M. Blanco, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 27 (2002).
Sensitive magnetoelastic properties of glass-coated CoMnSiB amorphous microwires for magnetoelastic sensors. A.F. Cobeño, J.M. Blanco, A. Zhukov, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 402 (2002).
Correlation between magnetic and mechanical porperties of devitrified glass-coated Fe71.8 Cu1Nb3.1Si15B9.1 microwires. V. Zhukova, A.F. Cobeño, A. Zhukov, A.R. de Arellano Lopez, S. Lopez-Pombero, J.M. Blanco, V. Larin, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 79 (2002).
Interaction between Fe-rich ferromagnetic glass-coated microwires. A. Chizhik, A. Zhukov, J.M. Blanco, R. Szymczak, and J. Gonzalez. Journal of Magnetism and Magnetic Materials 249, 99 (2002).
DIPC 02/03 43 Publications 2002
Angular Distributions of Electrons Photoemitted from Core Levels of Oriented Diatomic Molecules: Multiple Scattering Theory in Non-Spherical Potentials. R. Díez Muiño, D. Rolles, F. J. García de Abajo, C. S. Fadley, and M. A. Van Hove. Journal of Physics B: Atomic Molecular and Optical Physics 35, L359 (2002)
The SIESTA method for ab initio order-N materials simulations. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal. Journal of Physics: Condensed Matter 14 (11), 2745 (2002).
Lifetimes of low-energy electron excitations in metals. V.P. Zhukov and E.V. Chulkov. Journal of Physics: Condensed Matter 14, 1937 (2002).
Inelastic scattering of low-energy elects in metalls: the role of kinematics in screening. M. Alducin, J.I. Juaristi, I. Nagy, and P.M. Echenique. Journal of Physics: Condensed Matter 14, 2647 (2002).
Kinematic effects in the Debye-Waller factor and sticking probabilities in low-energy atom-surface scattering. A. Siber, B. Gumhalter, and C. Woll. Journal of Physics Condensed Matter 14, 5913 (2002).
Electron-phonon coupling at metal surfaces. B. Hellsing, A. Eiguren, and E.V. Chulkov. Journal of Physics: Condensed Matter 14, 5959 (2002).
Study of the ‘Lamb shift’ in antiresonances of Cr3+-doped glasses. M.A. Illarramendi, J. Fernandez, and R. Balda. Journal of Physics: Condensed Matter 14,555 (2002).
Infrared-to-visible upconversion and polarizad laser action in K5Nd(MoO4)4 stoichiometric crystal. I. Iparraguirre, R.. Balda, M. Voda,M. Al-Saleh and J. Fernandez. Journal Optical Society of America B 19, 2911 (2002).
Temperature-pressure equivalence for the component segmental dynamics of a miscible polymer blend. A. Alegría, D. Gómez, and J. Colmenero. Macromolecules 35, 2030 (2002).
Quantitative Study of Chain Connectivity Inducing Effective Glass Transition Temperatures in Miscible Polymer Blends. E. Leroy, A. Alegría, and J. Colmenero. Macromolecules 35 issue 16, 5587 (2002).
Probing wave functions at step superlattices: confined versus propagating electrons. J.E. Ortega, A. Mugarza, V. Perez-Dieste, V. Repain, S. Rousset, and A. Mascaraque. Material Science and Engineering B solid State Materiales for Advanced Technology 96, 154 (2002).
Analysis of the shell- and supershell atructures of metallic nanowires with jellium models. E. Ogando, N. Zabala, and M.J. Puska. Nanotechnology 13, 363 (2002).
Effect of surface band structure in the energy loss of ions at surfaces. M. Alducin, V.M. Silkin, J.I. Juaristi, and E.V. Chulkov. Nuclear instruments and methods in physics research section B Beam interactions with materials and atoms 193, 585 (2002).
44 DIPC 02/03 Light transmission through a single cylindrical hole in a metallic film. F. J. García de Abajo. Optics Express 10, 1475 (2002).
Anti-Stockes laser cooling in Yb3+-doped KPb2Cl5 crystal. A. Mendioroz, J. Fernandez, , M. Voda, M. Al-Saleh, A J.Garcia-Adeva, and R.. Balda. Optics Letters 27, 1525 (2002).
Nonlinear effects in the energy loss of a slow dipole in a free-electron gas. M. Alducin, R. Díez Muiño, J. I. Juaristi, and P. M. Echenique. Physical Review A 66, 054901 (2002).
Lifetimes of quasiparticle excitations in 4d transition metals: scattering theory and LMTO-RPA-GW approaches. V.P. Zhukov, F. Aryasetiawan, E.V. Chulkov, and P.M. Echenique. Physical Review B 65, 115116 (2002).
Retarded field calculation of electron energy loss in inhomogeneous dielectrics. F. J. García de Abajo and A. Howie. Physical Review B 65, 115418 (2002).
Methyl-group dynamics from tunneling to hopping in NaCH3CO2.3H2O: Comparison between a crystal and its glassy counterpart. A.J. Moreno, A. Alegría, J. Colmenero, and B. Frick. Physical Review B 65, 134202 (2002).
Length effect in a Co-rich amorphous wire. V. Zhukova, N.A. Usov, A. Zhukov, and J. Gonzalez. Physical Review B 65, 134407 (2002).
Bonding, Moment Formation, and Magnetic Interaction in Ca14MnBi11 and Ba14MnBi11. D. Sánchez-Portal, Richard M. Martin, S. M. Kauzlarich, and W. E. Pickett . Physical Review B 65, 144414 (2002).
One-dimensional versus two-dimensional surface states on stepped Au(111). J.E. Ortega, A. Mugarza, V. Repain, S. Rousset, V. Pérez-Dieste, and A. Mascaraque. Physical Review B 65, 165413 (2002).
Relaxation of excited electrons in an electron gas: A mean field approach with charge and spin polarization I. Nagy, M. Alducin, P.M. Echenique Physical Review B 65, 235102 (2002).
Vibrations on the (001) surface of 9RLi. I. Yu. Sklyadneva, G.G. Rusina, and E.V. Chulkov. Physical Review B 65, 235419 (2002).
Lifetime of excited electronic states at surfaces: Comparison between the alkli/Cu(111) systems A.G. Borisov, J.P. Gauyacq, E.V. Chulkov, V.M. Silkin and P.M. Echenique Physical Review B 65, 235434 (2002).
Ab initio calculation of the optical properties of 4Å-diameter single-walled nanotubes. M. Machón, S. Reich, C. Thomsen, D. Sánchez-Portal, and P. Ordejón. Physical Review B 66, 155410 (2002).
Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation. A. Marini, R. Del Sole, A. Rubio, and G. Onida Physical Review B 66, 161104(R) (2002).
Vibrational properties of single wall nanotubes and monolayers of hexagonal BN. D. Sánchez-Portal and E. Hernández. Physical Review B 66, 235415 (2002).
DIPC 02/03 45 Publications 2002
Calculation of the optical response of atomic cluster using time-dependent density functional theory and local orbitals. A. Tsolakidis, D. Sanchez-Portal, and R.M. Martin. Physical Review B 66, 235416 (2002).
Pressure and Temperature Dependece of the Raman Phonons in Isotopic g-CuI. J. Serrano, M. Cardona, T.M. Ritter, B.A. Weinstein, A. Rubio, and C.T. Lin. Physical Review B 66, 245202 (2002).
Lateral quantum wells at vicinal Au(111) studied with angle-resolved photoemission. A. Mugarza, A. Mascaraque, V. Repain, S. Rousset, K. N. Altmann, F. J. Himpsel, Yu. M. Koroteev, E. V. Chulkov, F. J. García de Abajo, and J. E. Ortega. Physical Review B 66, 245419 (2002).
Substrate Interface Interactions between Carbon Nanotubes and the supporting substrate. R. Czerw, B. Foley, D. Tekleab, A. Rubio, P. M. Ajayan, and D. L. Carroll. Physical Review B (Brief Reports) 66, 033408 (2002).
Two distinct metallic bands associated wit h monatomic Au wires on the Si(557)-Au surface. D. Sánchez-Portal, J. D. Gale, A. García, and Richard M. Martin. Physical Review B (Rapid Communications) 65, 081401 (2002).
Self-motion and the a relaxation in a simulated glass formingpolymer: crossover from Gaussian to non-Gaussian dynamic behavior. J. Colmenero, F. Alvarez, and A. Arbe. Physical Review E 65, 041804 (2002).
Intermediate length scale dynamics of polyisobutylene B. Farago, A, Arbe, J. Colmenero, R. Faust, U. Buchenau, and D. Richter. Physical Review E 65, 051803 (2002).
Many-Body GW Calculations of Ground-State Properties: Quasi-2D Electron Systems and van der Waals Forces. P. García-González and R. W. Godby. Physical Review Letters 88, 05640 (2002).
Excitonic effects in solids described by time-dependent density functional theory. L. Rening, V. Olevano, A. Rubio, and G. Onida. Physical Review Letters 88, 0664041 (2002).
Circular Dichroism in K-shell Ionization from Fixed-in-Space CO and N2 Molecules. T. Jahnke, Th. Weber, A. L. Landers, A. Knapp, S. Schössler, J. Nickles, S. Kammer, O. Jagutzki, L. Schmidt, A. Czasch, T. Osipov, E. Arenholz, A. T. Young, R. Díez Muiño, D. Rolles, F. J. García de Abajo, C. S. Fadley, M. A. Van Hove, S. K. Semenov, N. A. Cherepkov, J. Rösch, M. H. Prior, H. Schmidt-Böcking, C. L. Cocke, and R. Dörner. Physical Review Letters 88, 073002 (2002).
Time-dependent density-matrix renormalization group: A systematic method for the study of quantum many-body out-of-equilibrium systems. M.A. Cazalilla, J.B. Marston. Physical Review Letters 88, 256403 (2002).
Momentum-Resolved Lifetimes of Image-Potential States on Cu(100). W. Berthold, U. Höfer, P. Feulner, E.V. Chulkov, V.M. Silkin, and P.M. Echenique. Physical Review Letters 88, (5), 056805 (2002).
46 DIPC 02/03 Role of Bulk and Surface Phonons in the Decay of Metal Surfaces States. A. Eiguren, B. Hellsing, F. Reinert, G. Nicolay, E.V. Chulkov, V.M. Silkin, S. Hüfner, and P.M. Echenique. Physical Review Letters 88, (6), 066805 (2002).
Anisotropy and interplane interactions in the dielectric response of graphite. A.G. Marinopoulos, L. Reining, V. Olevano, A. Rubio, T. Pichler, X. Liu, M. Knupfer, and J. Fink. Physical Review Letters 89, 076402 (2002) .
Role of surface plasmons in the decay of image-potential states on silver surfaces. A. Garcia-Lekue, J. M. Pitarke, E. V. Chulkov, A. Liebsch, and P. M. Echenique. Physical Review Letters 89, 096401 (2002).
Non-Gaussian Nature of the a Relaxation of Glass-Forming Polyisoprene. A. Arbe, J. Colmenero, F. Alvarez, M. Monkenbusch, D. Richter, B. Farago, and B. Frick. Physical Review Letters 89, 245701 (2002).
Patching and tearing single-wall carbon nanotube ropes into multiwall carbon nanotubes. M.J. López, A. Rubio, J.A. Alonso, S. Lefrant, K. Méténier and S. Bonnamy. Physical Review Letters 89, 255501 (2002).
Electronic structure of the (001) surface of Cu3Au-type ordered alloys. Y.M. Koroteev, A.G. Lipnitskii, and E.V. Chulkov. Physics of Low Dimensional Structures 211-218 (2002).
Effect of Applied Mechanical Stresses on the Impedance Response in Amorphous Microwires with Vanishing Magnetostriction. J. Gonzalez, A.P. Chen, J.M. Blanco, and A. Zhukov. Physics State Solids 189, Nº. 2, 559 (2002).
Kerr Effect as Method of Investigation of Magnetization Reversal in Amorphous Wires. A. Chizhik, A. Zhukov, J.M. Blanco, and J. Gonzalez. Physics State Solids 189, Nº. 3, 625 (2002).
Switching Field Dependence on Applied Field Orientation in Bistable Fe-Rich Microwires. V. Zhukova, A. Zhukov, J.M. Blanco, and J. Gonzalez. Physics State Solids 189, Nº. 3, 795 (2002).
Experimental Aspects of Polymer Dynamics. D. Richter, M. Monkenbusch, L. Willner, A. Wischnewski, A. Arbe, and J. Colmenero. Polymer International 51, 1211 (2002).
Electronic Excitations: Density-Functional versus Many-body Green’s Functions Approaches. G. Onida, L. Reining, and A. Rubio. Review of Modern Physics 74, 601 (2002).
Multiple Scattering Theory of Photoelectron Angular Distributions from Oriented Diatomic Molecules. R. Díez Muiño, D. Rolles, F. J. García de Abajo, C. S. Fadley, and M. A. Van Hove. Surface Review and Letters 9, 1213 (2002)
The (110) surface electronic structure of FeTi, CoTi, and NiTi. Y.M. Koroteev, A.G. Lipnitskii, E.V. Chulkov, and V.M. Silkin. Surfaces Science 507, 199 (2002).
Transient interactions and coherent motion of optically excited electron-hole pairs in the image potential states at metal surfaces. B. Gumhalter. Surfaces Science 518, 81 (2002).
Polymer Dynamics by Dielectric Spectroscopy and Neutron Scattering - A Comparison. “Broad Band Dielectric Spectroscopy” (Book). A. Arbe, J. Colmenero, and D. Richter. Gordon and Breach Science Publishers. F. Kremer (ed).
DIPC 02/03 47 03 Publications 2003
Nanoring formation by direct-write inorganic electron-beam lithography. N. Jiang, G.G. Hembree, J. C.H. Spence, J. Qiu, F.J. García de Abajo, and J. Silcox. Applied Physics Letters 83, 551 (2003).
Solution of Poisson’s equation for finite systems using plane wave methods. A. Castro, A. Rubio and M. J. Stott. Canadian Journal of Physics 81, 1151-1166 (2003).
Octopus: a first-principles tool for excited electron-ion dynamics. M.A.L. Marques, A. Castro, G.F. Bertsch, and A. Rubio. Computer Physics Communications 151/1, 60 (2003).
New data on the physical properties of Y3Al5O12-based nanocrystalline laser ceramics. A.A. Kaminskii, M.S. Akchurin, V.I. Alshits, K. Ueda, K. Takaichi, J. Lu, T. Uematsu, M. Musha, A. Shirikawa, V. Gabler, H.J. Eichler, H. Yagi, T. Yanagitani, S.N. Bagayev, J. Fernandez, and R. Balda. Crystallography Reports 48, 515 (2003).
Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure. F. Claeyssens, J. M. Oliva, D. Sanchez-Portal, and N. L. Allan. Chemical Communications, 2440-2441 (2003).
Intermediate length scale dynamics in glass forming polymers: coherent and incoherent quasielastic neutron scattering results on polyisobutylene. A. Arbe, J. Colmenero, B. Farago, M. Monkenbusch, U. Buchenau, and D. Richter. Chemical Physics 292, 295 (2003).
Short-time dynamics of phenylene-rings in bisphenol based engineering thermoplastics. S. Arrese-Igor, A. Arbe, A. Alegría, J. Colmenero, and B. Frick. Chemical Physics 292, 363 (2003).
Electronic metastable bound states of Mn2+ and Co2+. R. Pis Diez, J. Alonso, J.M. Matxain, and J.M. Ugalde. Chemical Physics Letters 372, 82 (2003).
Segmental order and dynamics of polymer chains confined in block copolymer lamellar mesophases: NMR and dielectric relaxation studies. C. Lorthioir, B. Deloche, A. Alegria, J. Colmenero,P. Auroy, and Y. Gallot. European Physical Journal E. 12, S121 (2003).
Self-confined polymer dynamics in miscible binary blends. C. Lorthioir, A. Alegria, and J. Colmenero. European Physical Journal E. 12, S127 (2003).
Methyl group dynamics in a confined glass. A.J. Moreno, J. Colmenero, A. Alegria, C. Alba-Simionesco , G. Dosseh, D. Morineau, and B. Frick. European Physical Journal E. 12, S43 (2003).
Ferromagnetic instabilities in atomically-thin lithium and sodium wires. A. Bergara, J.B. Neaton, and N.W. Ashcroft. International Journal of Quantum Chemistry 91, 239 (2003).
48 DIPC 02/03 Analysis of the bonding and reactivity of H and the Al13 cluster using Density Functional concepts. A. Mañanes, F. Duque, F. Méndez, M.J. López and J.A. Alonso. Journal of Chemical Physics 119, 10, 5128 (2003).
Structural and Thermal Properties of Silicon-doped Fullerenes. P.A. Marcos, J.A. Alonso, A. Rubio, and M.J.López. Journal of Chemical Physics 119, 2, 1127 (2003).
Relaxation rate of excited electrons in an electron gas: a comparative study of different approximations. M. Alducin, J.I. Juaristi, and I. Nagy. Journal of Electron Spectroscopy and Related Phenomena 129, 117 (2003).
Time-dependent image potential at a metal surface. M. Alducin, R. Díez Muiño, and J. I. Juaristi. Journal of Electron Spectroscopy and Related Phenomena 129, 105 (2003).
Phonon mediated image state electron decay at metal surfaces. A. Eiguren, B. Hellsing, E. V. Chulkov, and P. M. Echenique. Journal of Electron Spectroscopy and Related Phenomena 129, 111 (2003).
Dielectric functions and quasi-particle lifetimes in Ag: full-potential LMTO and LAPW GW approaches. V.P. Zhukov, M. Usuda, E.V. Chulkov, and P.M. Echenique. Journal of Electron Spectroscopy and Related Phenomena 129, 127 (2003).
Surface effects on the electronic energy loss of charged particles entering a metal surface. A. Garcia-Lekue and J. M. Pitarke. Journal of Electron Spectroscopy and Related Phenomena 129, 223 (2003).
Van der Waals contribution to the inelastic atom-surface scattering. M. Machado and D. Sanchez-Portal. Journal of Electron Spectroscopy and Related Phenomena 129, 213 (2003).
Spin–polarization effects in the interaction of light atoms with a free electron gas. R. Díez Muiño, M. Alducin, and J. I. Juaristi. Journal of Electron Spectroscopy and Related Phenomena 129, 207 (2003).
Surface state quasiparticle dynamics at metal surfaces. M. Machado, A. Eiguren, E.V. Chulkov, and P.M. Echenique. Journal of Electron Spectroscopy and Related Phenomena 129, 87 (2003).
In honor of Professor Amand A. Lucas on the occasion of his retirement. R.H. Ritchie, Ph. Lambin, D. Lambert, J.P. Vigneron and P.M. Echenique. Journal of Electron Spectroscopy and Related Phenomena 129, 83 (2003).
Lifetime of holes and electrons at metal surfaces; electron–phonon coupling. B. Hellsing, A. Eiguren, F. Reinert, G. Nicolay, E. V. Chulkov, V. M. Silkin, S. Hüfner, and P. M. Echenique. Journal of Electron Spectroscopy and Related Phenomena 129, 97 (2003).
Metastable states in Au22+: a density functional study. R. Pis Diez and J. Alonso. Journal of Molecular Structure (Theochem) 639, 203 (2003).
Disorder effect on antiresonances in the excitation spectra of Cr3+-doped fluoride glasses. M.A. Illarramendi, J. Fernandez, and R. Balda. Journal of Non-Cristalline Solids 326 & 327, 184 (2003).
DIPC 02/03 49 Publications 2003
Upconversion processes in Er3+-doped fluoroarsenate glasses. R. Balda, J. Fernandez, J.L. Adam, L.M. Lacha, and M.A. Arriandiaga. Journal of Non-Cristalline Solids 326 & 327, 330 (2003).
Nonlinear theory of scattering by localized potentials in metals. I.A. Howard, N.H. March, and P.M. Echenique. Journal of Physica A: Mathematical and General 36, 11451 (2003).
Correlation energies of light atoms related to pairing between antiparallel spin electrons. J.A. Alonso, N.H. March, N.A. Cordero, and A. Rubio. Journal of Physics B: Atomic, Molecular and Optical Physics 36, 2695 (2003).
Internal transitions of negatively charged magnetoexcitons in quantum dots. R. Pérez, A. Gonzalez and J. Mahecha. Journal of Physics: Condensed Matter 15, 7681 (2003).
The relaxation rate in hot-electron dynamics: beyond the first-order Born approximation in kinetic theory. I. Juaristi, M. Alducin and I. Nagy. Journal of Physics: Condensed Matter 15, 7859 (2003).
Self Motion and the alpha-Relaxation in Glass Forming Polymers: MD-Simulation & Quasielastic Neutron Scattering Results in Polyisoprene. J. Colmenero, A. Arbe, F. Alvarez, M. Monkenbusch, D. Richter, B. Farago, and B. Frick. Journal of Physics: Condensed Matter 15, S1127 (2003).
Electronic States at Vicinal Surfaces. A. Mugarza and J. E. Ortega. Journal of Physics: Condensed Matter 15, S3281 (2003).
Electronic structure of SixSn((1-x))/Si(111)-(root 3 X root 3)R30 degrees phases. J. Lobo, A. Tejeda, A. Mugarza, and E.G. Michel. Journal of Vacuum Science & Technology A 21, 1298 (2003).
Partial Structure Factors of Polyisoprene: Neutron Scattering and Molecular Dynamics Simulation. F. Alvarez, J. Colmenero, R. Zorn, L. Willner, and D. Richter. Macromolecules 36, 1, 238 (2003).
Segmental Dynamics in Miscible Polymer Blends: Modeling the Combined Effects of Chain Connectivity and Concentration Fluctuations. E. Leroy, A. Alegria, and J. Colmenero. Macromolecules 36, 19, 7280 (2003).
Modelling Segmental Dynamics in Miscible Polymer Blends. E. Leroy, A. Alegria, and J. Colmenero. Macromolecules Symposium 198, 19 (2003).
Electrons in dry DNA from density functional calculations. E. Artacho, M. Machado, D. Sánchez-Portal, P. Ordejón, J.M. Soler. Molecular Physics 101, 1587 (2003).
Direct observation of the Mechanical properties of singlewall carbon nanotubes and their junctions at the atomic level. H.E. Troiani, M. Miki-Yoshida, G.A. Camacho-Bragado, M.A.L. Marqués, A. Rubio, J.A. Ascencio and M. José-Yacaman. Nanoletters 3-6, 751 (2003).
50 DIPC 02/03 Molecular projectile effects for kinetic electron emission from carbon and metal surfaces bombarded by slow hydrogen ions. S. Cernusca, HP. Winter, F. Aumayr, R. Díez Muiño, and J. I. Juaristi. Nuclear Instruments and Methods B 203, 1 (2003).
Energy loss of protons at surfaces: a local density approach. A.Sarasola, V.H.Ponce, and A.Arnau. Nuclear Instruments and Methods B 203, 104 (2003).
Role of target polarization in the electron capture by ions in metals. R. Díez Muiño. Nuclear Instruments and Methods B 203, 8 (2003).
Ion induced electronic excitations in a spin-polarized electron gas. M. Alducin, R. Díez Muiño, and J. I. Juaristi. Nuclear Instruments and Methods B 203, 83 (2003).
Spectroscopy and frequency upconversion of Er3+ ions in lead niobium germanate glasses. R. Balda, A. Oleaga, J. Fernandez, and J.M. Fdez-Navarro. Optical Materials 24, 83 (2003).
Infrared to visible upconversion in Pr3+-doped KPb2Cl5 crystal. R. Balda, J. Fernandez, A. Mendioroz, M. Voda and M. Al-Saleh. Optical Materials 24, 91 (2003).
K5Nd(Mo04)4: a self-tunable laser crystal. J. Fernandez, I. Iparraguirre, I. Aramburu, A. Illarramendi, J. Azkargorta, M. Voda, and R. Balda. Optics Letters 28, 15 (2003).
Dependence of Phonons Widths on Pressure and Isotopic Mass: ZnO. J. Serrano, F. Widulle, A.H. Romero, A. Rubio, R. Lauck, and M. Cardona. Physica Status Solidi 235, 260 (2003).
Specific features of the electronic structure of III-VI layered semiconductors: recent results on structural and optical measurements under pressure and electronic structure calculations. A. Segura, F. J. Majón, D. Errandonea, J. Pellicer-Porres, V. Muñoz, G. Tobias, P. Ordejón, E. Canadell, A. San Miguel, D. Sánchez-Portal. Physica Status Solidi B 235, 267 (2003).
Energy loss of ions at metal surfaces: Band-structure effects. M. Alducin, V.M. Silkin, J.I Juaristi, and E.V. Chulkov. Physical Review A 67, 032903 (2003).
One-dimensional optical lattices and impenetrable bosons. M.A. Cazalilla. Physical Review A 67, 053606 (2003).
Surface track potential created by fast protons at LiF surfaces. A. Arnau, M.S. Gravielle, J.E. Miraglia, and V.H. Ponce. Physical Review A 67, 062902 (2003).
Surface modes of ultracold atomic clouds with a very large number of vortices. M.A. Cazalilla. Physical Review A 67, 063613 (2003).
Charge-state dependence of kinetic electron emission induced by slow ions in metals. J. I. Juaristi, R. Díez Muiño, A. Dubus y M. Rösler. Physical Review A 68, 012902 (2003).
Role of the bound-state wave function in capture-loss rates: Slow proton in an electron gas M. Alducin, A. Arnau, and I. Nagy. Physical Review A 68, 014701 (2003).
DIPC 02/03 51 Publications 2003
Coulomb explosion of deuterium cationic clusters. I.A. Howard, J.A. Alonso, N.H. March, A. Rubio and C. Van Alsenoy. Physical Review A 68, 065201 (2003).
Role of disorder on transport in boron-doped multiwalled carbon nanotubes. V. Krstic, S. Blumentritt, J. Muster, S. Roth, and A. Rubio. Physical Review B 67, 041401 (2003).
Metal surface energy: Persistent cancellation of short-range correlation effects beyond the random phase approximation. J.M. Pitarke and J.P. Perdew. Physical Review B 67, 045101 (2003).
Short-range correlation in an electron gas: A scattering approach. I. Nagy, J.I. Juaristi, R. Díez Muiño, and P.M. Echenique. Physical Review B 67, 073102 (2003).
Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model. E. Ogando, T. Torsti, N. Zabala and M.J. Puska. Physical Review B 67, 075417 (2003).
Minimum dipole moment required to bind an electron to a screened dipole field. R. Díez Muiño, M. Alducin, and P.M. Echenique. Physical Review B 67, 121101 (2003).
Electron energy loss and induced photon emission in photonic crystals. F.J. García de Abajo and L.A. Blanco. Physical Review B 67, 125108 (2003).
Electronic and Crystallographic Structure of Apatites. L. Calderin, M.J. Stott and A. Rubio. Physical Review B 67, 134106 (2003).
Trajectory straggling and nonlinear effects in the energy loss of surface-channeled ions. A. Robin, M. Reiniger, A. Närmann, M. Schleberger, J. I. Juaristi, and W. Heiland. Physical Review B 67, 165409 (2003).
Persistent currents in carbon nanotubes based rings. S. Latil, S. Roche, and A. Rubio. Physical Review B 67, 165420 (2003).
Phonon-mediated decay of metal surface states. A.Eiguren, B.Hellsing, E.V. Chulkov, and P.M. Echenique. Physical Review B 67, 235423 (2003).
Energy loss of slow ions in a nonuniform electron gas. H. Winter, J.I. Juaristi, I. Nagy, A. Arnau, and P.M. Echenique. Physical Review B 67, 245401 (2003).
Ab initio dynamical response of metal monolayers. A. Bergara, V.M. Silkin, E.V. Chulkov, and P.M. Echenique. Physical Review B 67, 245402 (2003).
52 DIPC 02/03 Electron energy loss in carbon nanostructures. A. Rivacoba and F.J. Garcia de Abajo. Physical Review B 67, 85414 (2003).
Measurement of electron wave functions and confining potentials via photoemission. A. Mugarza, J. E. Ortega, F. J. Himpsel, F. J. García de Abajo. Physical Review B 67, R081404 (Rapid Communication) (2003).
Dynamic response of a strongly perturbed electron gas. R. Diez Muiño, A. Arnau, A. Salin and P.M. Echenique. Physical Review B 68, 041102 (2003).
Lifetimes of d holes in Cu and Au: Full-potential LMTO approach. V.P. Zhukov, E.V. Chulkov and P.M. Echenique. Physical Review B 68, 045102 (2003).
Role of occupied d bands in the dynamics of excited electrons and holes in Ag. A. García-Lekue, J.M. Pitarke. E.V. Chulkov, A. Liebsch, and P.M. Echenique. Physical Review B 68, 045103 (2003).
Vibrational properties of Cu(100)-c(2 x 2)-Pd surface and subsurface alloys. I.Y. Sklyadneva, G.G. Rusina, and E.V.Chulkov. Physical Review B 68, 045413 (2003).
Ab-initio Calculations of the Lattice Dynamics of Boron Nitride Nanotube. L. Wirtz, R. Arenal de la Concha, A. Loiseau and A. Rubio. Physical Review B 68, 045425 (2003).
Infrared to visible upconversion processes in Pr3+/Yb3+-codoped KPb2Cl5. R. Balda, J. Fernandez, A. Mendioroz, M. Voda, and M. Al-Saleh. Physical Review B 68, 165101 (2003).
Ab initio molecular dynamics simulations on the two-step melting on the NaSn. L.M. Molina, M.J. López, J.A. Alonso, and M.J. Stott. Physical Review B 68, 174204 (2003).
Hole dynamics in a quantum-well state at Na/Cu(111). E.V. Chulkov, J. Kliewer, R. Berndt, V.M. Silkin, B. Hellsing, S. Crampin, and P.M. Echenique. Physical Review B 68, 195422 (2003).
Electron energy loss spectroscopy as a probe of two-dimensional photonic crystals. F.J. Garcia de Abajo, A. Rivacoba, N. Zabala, and P.M. Echenique. Physical Review B 68, 205105 (2003).
First-principles calculation of the electron inelastic mean free path in Be metal. V.M. Silkin, E.V. Chulkov, and P.M. Echenique. Physical Review B 68, 205106 (2003).
Alpha and beta-tricalcium phosphate: A density functional study. X. Yin, M.J. Stott, and A. Rubio. Physical Review B 68, 205205 (2003).
Relativistic effects in EELS of nanoporous alumina membranes. N. Zabala, A.G. Pattantyus-Abraham, A. Rivacoba, F.J. García de Abajo, and M.O. Wolf. Physical Review B 68, 245407 (2003).
DIPC 02/03 53 Publications 2003
Experimental evidence by neutron scattering of a crossover from Gaussian to non-Gaussian behavior in the a relaxation of polyisoprene. A. Arbe, J. Colmenero, F. Alvarez, M. Monkenbusch, D. Richter B. Farago, and B. Frick. Physical Review E 67, 051802 (2003).
Out of equilibrium dynamics of poly(vinyl methyl ether) segments in miscible poly(styrene)-poly(vinyl methyl ether) blends. C. Lorthioir, A. Alegria, and J. Colmenero. Physical Review E 68, 031805 (2003).
Nonlinear Screening in Two-Dimensional Electron Gases. E. Zaremba, I. Nagy, and P.M. Echenique. Physical Review Letters 90, 046801, (2003).
Optical Properties of Gold Nanorings. J. Aizpurua, P. Hanarp, D.S. Sutherland, M. Käll, Garnett W. Bryant, and F.J. García de Abajo. Physical Review Letters 90, 057401 (2003).
Auger Electron Emission from Fixed-in-Space CO. Th. Weber, M. Weckenbrock, M. Balser, L. Schmidt, O. Jagutzki, W.Arnold, O. Hohn, M. Schöffler, E. Arenholz, T. Young, T. Osipov, L. Foucar, A. De Fanis, R. Díez Muiño, H. Schmidt-Böcking, C.L. Cocke, M.H. Prior and R. Dörner. Physical Review Letters 90, 153003 (2003).
Time-Dependent Density-functional approach for biological photoreceptors:the case of the green fluores- cent protein. M.A.L Marques, X. Lopez, D. Varsano, A. Castro, and A. Rubio. Physical Review Letters 90, 258101 (2003).
Enhanced Friedel structure and proton pairing in dense solid hydrogen. K. Nagao, S.A. Bonev, A. Bergara, and N.W. Ashcroft. Physical Review Letters 90, 35501 (2003).
Optical and loss spectra of carbon nanotubes: Depolarization effects and intertube interactions. A.G. Marinopoulos, L. Reining, A. Rubio, and N. Vast. Physical Review Letters 91, 046402 (2003).
Reply to “Comment on “time-dependent density-matrix renormalization group: a systematic method for the study of quantum many-body out-of-equilibrium systems”. M.A. Cazalilla and J.B. Marston. Physical Review Letters 91, 049702 (2003).
Cherenkov effect as a probe of photonic nanostructures. F. J. García de Abajo, A. G. Pattantyus-Abraham , N. Zabala , A. Rivacoba, M. O. Wolf , and P. M. Echenique. Physical Review Letters 91, 143902 (2003).
Instabilities in binary mixtures of one-dimensional quantum degenerate gases. M.A. Cazalilla and A.F. Ho. Physical Review Letters 91, 150403 (2003).
Electron-phonon interaction at the Be(0001) surface. A. Eiguren, S. de Gironcoli, E.V. Chulkov, P.M. Echenique, and E. Tosatti. Physical Review Letters 91, 166803 (2003).
54 DIPC 02/03 Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra. A. Marini, R. Del Sole, and A. Rubio. Physical Review Letters 91, 256402 (2003).
Local thermodynamical properties of the low-index surfaces of Cu and Ag. I.Y. Sklyadneva, G.G. Rusina, S.V. Eremeev and E.V. Chulkov. Physics of Low-Dimensional Structures 1-2, 115 (2003).
Vibrational states of the Cu(100) surfaces with nickel adlayers. G.G. Rusina, I.Y. Sklyadneva, and E.V.Chulkov Physics of the Solid State 45, 586 (2003).
Electron lifetimes in image-potential states at metal-dielectric interfaces. M. Machado, E.V. Chulkov, V.M. Silkin, U. Hofer and P.M. Ec14henique. Progress in Surface Science 74, 219 (2003).
High pressure phases of group IV, III-V, and II-VI compounds. A. Mujica, A. Rubio, A. Muñoz, and R. J. Needs. Reviews of Modern Physics 75, 863 (2003).
Inter-and intraband inelastic scattering o fhot surface state electrons at the Ag(111) surface. L. Vitali, P. Wahl, M.A. Schneider, K. Kern, V.M. Silkin, E.V. Chulkov, and P.M. Echenique. Surface Science 523, L47 (2003).
Driving forces for Ag-induced periodic faceting of vicinal Cu(111). A.R. Bachmann, S. Speller, A. Mugarza, and J.E. Ortega. Surface Science 526, L143 (2003).
First principles study of the Si(557)-Au surface. D. Sanchez-Portal and R. M. Martin. Surface Science 532-533, 655 (2003).
Cherenkov radiation effects in EELS for nanoporous alumina membranes. N. Zabala, A. Rivacoba, F. J. García de Abajo, and A. G. Pattantyus-Abraham. Surface Science 532-535, 461 (2003).
Electron induced light emission in photonic crystals. L.A. Blanco and F.J. García de Abajo. Surface Science 532-535, 611 (2003).
Spectroscopic properties of new Yb3+-doped K5Bi(MoO4)(4) crystals. H. Canibano, G. Boulon, L. Palatella, Y. Guyot, A. Brenier, M. Voda, R. Balda, and J. Fernandez. Journal of Luminescence 102, 318 (2003).
Studying Biological tissue with fluorescence lifetime imaging: microscopy, endoscopy, and complex decay profiles. J. Siegel, D.S. Elson, S.E.D. Webb, K.C. Benny Lee, A. Vlandas, G.L. Gambaruto, S. Léveque-Fort, M.J. Lever, P.J. Tadrous, G.W.H. Stamp, A.L. Wallace, A. Sandison, T.F. Watson, F. Alvarez, and P.M.W. French. Applied Optics A 42, 16, 2995 (2003).
Overview of core and valence photoemission. chapter 2 in “Solid-State Photoemission and Related Methods: Theory and Experiment”. W. Schattke, M. A. Van Hove, F. J. García de Abajo, R. Díez Muiño, and N. Mannella. W. Schattke and M. A. Van Hove, Wiley-VCH, Berlin 2003 (Ed.).
DIPC 02/03 55 OUR RESEARCHERS
DIPC hosts long-term researchers that collaborate with visiting researchers on leading topics.
Index Fellows Gipuzkoa ...... 58 Post-doctoral Positions ...... 59 Temporary Contract Positions ...... 61 PhD Fellowships ...... 62
DIPC 02/03 57 Researchers
Fellows Gipuzkoa* Dr. M. Alducin Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-09-2003 • Lifetime of low energy electrons in paramagnetic materials: spin effects and non-linear effects. • Interaction of atoms/ions with surfaces: charge exchange and energy loss. • Dielectric response of covered metal surfaces.
Dr. M.A. Cazalilla ICTP, Trieste, Italy 01-01-2003 • Strongly correlated systems, Bose Condensates, Mesoscopic and low-dimensional systems in and out of equilibrium. • Electronic excitations in surfaces and anisotropic systems.
Dr. R. Díez Muiño Lawrence Berkeley National Laboratory, Berkeley, California, USA 01-12-2000 through 02-03-2003 • Photoemission and photoelectron diffraction at surfaces. Photoelectron spectra of gas- phase molecules. • Ion-solid interactions: electronic excitations and charge-transfer processes. • Electron excitation spectrum of non-periodic systems: response function of impurities, metallic clusters.
Dr. V. Silkine Russian Academy of Science, Tomsk, Russia 03-01-2002 The theoretical investigations of dynamics of quasiparticles in the surface and image potential states for clean Pd and Al metal surfaces as well the Cu(100) and Cu(111) sur- faces covered by alkali atoms with the use of model potential and first principles pseudopotential approaches have been performed. For the alkali/Cu(100) and alkali/Cu(111) systems the importance of L and X band gaps of bulk Cu for the relatively long lifetime of the excited alkali induced transient states is shown. On base of model potential calculation of surface dynamic screening, it has been demonstrated the possi- bility of formation of a novel low-energy collective electronic excitations at the metal sur- faces with partly occupied s-p_z surface electronic band.
*program supported by Provincial Authority of Gipuzkoa
58 DIPC 02/03 Post-doctoral Positions Dr. A. Ayuela Member of Etortek* Universidad de Salamanca, Spain 14-01-2002 • Ab-initio studies of magnetism with dimensionality (magnetic anisotropy, spin spirals, Curie temperature...): nanowires, multilayers, magnetic shape memory alloys. • Phase field and ising description of magnetic phenomena. • Studies of new materials: Nanotube functionalization and cement. Dr. L. Blanco Universidad de Salamanca, Spain 14-01-2002 The effect of nanoparticles in the spontaneous emission from a nearby atom is studied by calculating the emission probability and the distribution of the far and near field for vari- ous nanoparticle shapes and atom positions. In particular, strong concentrations of the electromagnetic field both in the proximities of a point near the source and in a definite direction at large distances can be achieved when the geometry is appropriate. The obtained results can be used in several applications for microwave antennae. Dr. M. Grüning Universiteit van Amsterdam, Holland 15-11-2003 Study of the role of exchange and correlation effects in both ground state density func- tional theory as well for excitation within time-dependent density-functional theory. Dr. R. Keyling Fritz-Haber-Institut, Berlin, Germany 15-10-2002 Caused by several photoemission experiments my work at DIPC is focused mainly on the electron-electron and electron-hole interaction and the appropriated self energy. The work is split in two parts: 1. ground states; performance of ab-initio calculations in the framework of DFT, using LDA, GGA, TDLDA 2. excited states; many-body perturbation theory, GW-calculations of quasi-particle prop- erties like quasi-particle band structures and lifetimes. All these will be applied to various bulk and surface systems, especially metals, transition metals and alloys. Dr. E. Leroy UMR CNRS, Lyon, France 01-05-2001 through 30-09-2002 Study and modelization of the component segmental dynamics in miscible polymer blends using dielectric spectroscopy, particularly in the case where only one component of the blend is dielectrically active, this component being either the one having the lower glass transition temperature (PVME in PVME/PS blends) or the higher one (PoClS in PS/PoClS blends).
*Etortek is a project supported by the Basque Government along with other technology centers.
DIPC 02/03 59 Researchers Dr. C. Lorthioir Université Paris Sud, France 01-10-2001 through 30-09-2003 Local dynamics in miscible polymers blends: a dielectric relaxation and a neutron scatter- ing study. Confining polymer chains within geometries of nanoscopic dimensions induces deep changes in their static and dynamic properties. The investigation of confinement effects is a challenging question of fundamental interest. In the current work, we are studying two kinds of polymeric systems where self-confinement effects occur: the first is characterized by an ill-defined confining structure whereas in the other, the confining distance is very well-defined. The first type of investigated systems is the homogeneous phase formed by miscible blends of polystyrene (PS) and poly(vinyl methyl ether) (PVME). We have mainly consid- ered the high PS weight fraction regime (PS amount higher than 50 wt %). Even though a single glass-transition temperature Tg is observed by DSC in these PS/PVME blends, the two components exhibit a strong difference in mobility, at the segmental level. Thus, close to Tg, the PS/PVME blends offer a good avenue to study fluid (PVME) chains three-dimen- sionally confined in a glassy (PS) matrix. The dynamics of the PVME segments is selec- tively probed by broad band dielectric relaxation spectroscopy (10-3 - 10+7 Hz). On the other hand, neutron scattering techniques are used to characterise the structural proper- ties of the confined systems (intermolecular structure of PS within the blends). The second kind of studied systems are block copolymers. Ordered nanostructures exhib- ited by block copolymers allow studying the dynamics of polymer chains restricted in var- ious confining geometries. The present work is focused on 1D-confinement displayed by lamellar phases of poly (dimethylsiloxane) (PDMS) and poly(styrene) (PS) block copoly- mers: PS-PDMS diblocks and PS-PDMS-PS symmetric triblocks of twice molecular weight. The strong incompatibility between PS and PDMS ensures thin interfacial regions and thus, a well defined confining distance. The dynamics of the “fluid” PDMS chains confined between the glassy PS blocks was probed at two different spatial scales, using NMR and broadband dielectric relaxation spectroscopy.
Dr. J. Sacristán ICTP-CSIC, Madrid, Spain 01-04-2002 The focus of our research is on the simulation of materials properties of macromolecular (polymer) systems. Through polymer computer simulations it is possible to gain insight into physical phe- nomena where the accuracy and scope of experimental results is limited. It is also useful to get a better understanding of their behaviour and their macroscopic properties with the help of atomistically detailed models. The study of the structure of polymer surfaces and thin polymeric films at the atomistic scale is of interest for application and basic research. We are interested in the following topics: • Dynamics of amorphous polymer thin films between walls. • Polymer dynamics from the local to the mesoscopic scale.
60 DIPC 02/03 Dr. F. Schiller Universität Dresden, Germany 01-10-2003 Quasiparticle lifetimes in low dimensional systems and nanostructures A large variety of low dimensional systems and nanostructures, such as thin films, arrays of quantum dots and wires, or atom and molecule chains can be tailored by growing on solid surfaces with precise, atomic-level control. Due to reduction of dimensions such sys- tems exhibit exotic electronic properties, like quantized states, charge density waves or strong correlation. In many cases the density of electron states at the Fermi energy can be modulated by size-dependent shift of quantum levels. This can affect transport and struc- tural properties (e.g., Peierls distortions), as well as many-body effects. In particular the life- time of hole or electron excitations depends on the availability of electron states at the Fermi energy. In this project we want to investigate by means of High Resolution Photoemission quasiparticle lifetimes in a number of low dimensional structures, which will be grown and analyzed by Scanning Tunneling Microscopy in San Sebastian.
Temporary Contract Positions
Dr. V. Joukov Institute of Solid State Chemistry, Ural Branch of Russian Academy of Sciences, Ekaterunbourg, Russia 25-09-1999 Basing on the LMTO band-structure approach, was developed a first-principle GW+T method of the excited electrons lifetimes calculations. Method combines the evaluation of the lowest term of self-energy within GW approach with the calculations of the highest terms within T-matrix approach. The method has been applied to analyze experimental data for Fe and Ni. The role of non-spin-flip contributions, Stoner and magnon contribution to the lifetimes and line-widths of excited electrons have been evaluated.
Dr. I. Skliadneva Institute of Strength, Russian Academy of Science, Tomsk, Russia 24-04-2003 “Surface phonos and electron-phonon interactions in bulk metals and at metal surfaces” Electron-phonon interactions are of paramount importance for the correct description of the temperature dependence of quasiparticle dynamics in bulk metals and at metals sur- faces. The goal of the present project is calculations of electron-phonon interactions for overlayers of alkali metals on simple and noble metal surfaces. These calculations will be also done for superconducting materials like MgB2 and for semimetals.
DIPC 02/03 61 Researchers PhD Fellowships
J. Cordón Universidad de Cantabria, Spain 01-08-2002 through 31-10-2002 Ag/Co stripes and one-dimensional nanostructures.
A. Eiguren Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-11-2002 through 30-11-2003 The study of quasiparticle lifetime is of paramount importance for the understanding of the dynamical processes at metal surfaces. Electron-electron and electron-phonon inter- action constitute the most important scattering channels of electronic states at clean sur- faces. We have focused our attention on the electron-phonon interaction at metal surfaces. In particular we have studied the following systems: • Cu(111), Ag(111), Al(100) and Au(111) surface states. • Cu(100) and Ag(100) n=1 image states. • Be(0001) surface state.
I. García de Gurtubay Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-10-2003 Dynamical electron density response and many body effects in solids.
A. García Lekue Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-11-2002 through 31-03-2003 Theoretical investigation of many-body electronic properties on metal surfaces: • Dynamical response of metal surfaces to external perturbations; electronic scattering and energy-loss processes. • Inelastic relaxation processes of low-energy electrons in metals: bulk and surface states. Influence of occupied d-bands on the decay of excited electrons and holes in noble metals.
A. Leonardo Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-09-2003 Electron-phonon interaction and electron (hole) lifetimes in quantum-well states in over- layers on metal surfaces. Recent photoemission experiments showed very strong dependence of electron-phonon interaction in overlayer quantum-well states (QWS) on number of deposited layers on metal substrates. This can affect very much electron (hole) dynamics in QWS. In the pre- sent project first-principle calculations of electronic structure, vibrational modes, electron- phonon coupling parameter and the phonon contribution to the electron (hole) lifetimes are performed for overlayers on beryllium, copper, and silver substrates. It is shown that all these quantities are radically modified compared to bulk materials. For instance, elec- tron-phonon couping parameter can be changed by 200-400%.
62 DIPC 02/03 M. Machado Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-11-2002 through 30-06-2003 Several problems related with electron dynamics at metal surfaces are being treated: • Importance of screening in the decay processes of surface state electrons and holes. • Lifetimes of image states at metal surfaces with dielectric overlayers. • Electron-hole pair creation processes by scattering of noble gas atoms on metal surfaces. Influence of response function and surface state. A. Mugarza Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-11-2002 through 28-02-2003 Measuring electron wave functions of lateral nanostructures by means of photoemission. Angle-resolved photoemission is unique to thoroughly probe electron wave functions in reciprocal space. Since the probability density is the physical observable, direct Fourier transformation to real space is lacking phase information. However, in nanostructures grown on a surface, such as dots, wires or stripes, the wave functions are confined later- ally and hence phase retrieval iterative procedures can be applied. In fact, using electron surface states confined to terraces on stepped surfaces, we have shown that is possible to recover electron wave functions in real space directly from photoemission data, apply- ing the oversampling method of x-ray diffraction. R. Pérez Universidad de Valladolid, Spain 15-11-2003 The PhD of Roberto Perez will be focused on the investigation of the dynamics in miscible polymer blends. The main controversial question is whether there exists a relevant length scale beyond which the dynamics of both components in a thermodynamically miscible blend are indistinguishable. In particular, emphasis will be made on the determination of the role played by the concept of “self-concentration” in the different dynamical processes taking place at different length scales in the system. To unravel these problems, neutron scattering techniques offering space-time resolution will be combined with fully atomistic molecular dynamics simulations. Different blend systems will be considered for experi- ments and simulations. M. Quijada Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 15-09-2003 through 31-12-2003 ELECTRON DYNAMICS IN METAL CLUSTERS The study of electronic excitations and of electron dynamics is one of the keys to deter- mine the reactivity of metal clusters, either isolated or adsorbed on different kinds of sur- faces. Our purpose in this project is the theoretical study of some excited-state electronic properties of metal clusters, and more precisely, the analysis of the size-dependent effects that arise in the lifetimes of electronic excitations at metal clusters. In a simplified picture, electrons excited in a metal cluster keep their energy for a given period of time (called life- time) until they decay into a quantum state of lower energy. From the experimental point of view, time-resolved femtosecond techniques are powerful tools to study ultrashort elec- tron dynamics in metallic systems in real time [1,2]. However, a detailed theoretical analy- sis of such processes is still missing, although it is essential to understand the basic mech- anisms of cluster reactivity.
DIPC 02/03 63 Researchers S. Riikonen University of Helsinki, Finland 01-02-2003 through 31-03-2003 The work is centred in the theoretical study of the Si(111)-(5x2)-Au and other related sur- face reconstructions originated in silicon surfaces after the deposition of gold and other noble metals. The 5x2 reconstruction is characteristic of relatively flat (i.e. close to the (111) orientation). It has been extensively studied with different experimental techniques and there are plausible structural models. However, before 2003, there were no theoreti- cal studies of this surface. Starting from the experimentally proposed models we have refined them using first-principles molecular dynamics, and study the electronic proper- ties of our equilibrium configurations. We have found at least two possible candidates for the surface structure with competing stabilities. One of the models is basically identical to that proposed very recently by S. C. Erwin, while the other one represents a completely new structure. The main difference between these structures arises from the different location of the surface dislocation characteristic of the 5x2 reconstruction. Our data on the electronic structure has been compared with recent photoemission data, where a puz- zling continuous transition from two to one-dimensional character in the states of the most prominent electronic band was found. Both structures give a reasonable agreement with these data, although the agreement seems to be somewhat better for the newly pro- posed structure. The STM images of both surface models have been simulated being also in good agreement with the experimental information.
I. Romero Perez Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 01-12-2003 From a theoretical point of view, the electromagnetic response of different metamaterials formed by a periodic distribution of complex objects whose size is much smaller than the wavelength under consideration. These materials will behave like homogeneous media that will be described by their effective dielectric function and magnetic permeability. In particular, left-handed media belong to this class of materials. The main purpose of this work is to extract rules on how to construct metamaterials with on-demand optical prop- erties, and in particular, artificial media that can sustain electric and magnetic resonances over a wide range of wavelengths.
64 DIPC 02/03 A. Rodriguez Prieto Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain. 01-08-2003 through 30-09-2003 Pressure induced complexity in a lithium monolayer. The light alkali metals have usually been considered as simple metals due to their mono- valency and high conductivity. The nearly free electron model (NFE) is quite accurate for these systems at normal conditions, because the pseudopotential is weak as a conse- quence of the repulsion that valence electrons experience, related to the Pauli exclusion effects by the core electrons. However, recent results have proved that, at high pressure, their behavior deviates radically from a NFE model, due to the growing pseudopotential with increasing density. We perform ab-initio calculations to analyze the deviation from simplicity induced in a lithium monolayer when pressure is applied. The surprising ”Tight- Binding” type nesting observed in the Fermi surface of the monolayers a result of the increasing non-local character of the atomic pseudopotential induces an interesting cor- relation of its structural, electronic and even magnetic properties, which are analyzed in order to understand the physical origin of the observed complexity.
M. Ruiz Oses Universidad de Cantabria, Spain 05-05-2003 through 30-06-2003 and 01-09-2003 through 31-10-2003 Experimental surface science, focused on the morphology and the electronic states in nanostructures. We use two experimental techniques: Scanning Tunneling Microscopy (STM) and Angle-resolved Photoemission, with synchrotron radiation.
R. Vincent Université de Toulouse, France 01-11-2003 Charge state dependence of the kinetic electron emission induced by slow ions in ferro- magnetic metals. In recent experiments in which the spin polarization of electrons emitted when Nitrogen ions interact with a magnetic Fe(100) surface, it has been found that the spin polarization of the electron increases with the charge state of the projectile [1]. In this project we will try to give an explanation for this effect. With this aim, we will use DFT to study the screen- ing characteristics of N ions in a spin-polarized electron gas. Different charge states will be described by introducing holes in the bound Kohn-Sham orbitals. Special attention will be paid to the spin-dependence of the induced density and potential. The scattering of elec- trons by this spin-dependent potential will be studied in order to characterize the spin dependence of the electronic excitation induced by the slowly moving ion.
[1] R. Pfandzelter, T. Bernhard, and H. Winter, Physical Review Letters 86, 4152 (2001).
DIPC 02/03 65 VISITING RESEARCHERS
DIPC understands that modern science entails the constant exchange of knowledge and experience to the benefit of all involved.
Index Long Visits ...... 68 Short Visits...... 73
DIPC 02/03 67 Researchers
Long Visits
Prof. J. Alonso Universidad de Valladolid, Spain 01-09-2002 through 31-08-2003 During my Sabatical stay at DIPC, I have investigated on several topics in the general field of Nanostructures, in collaboration with DIPC and UPV scientists and students. • Structural and chemical properties of carbon nanotubes: Absorption and storage of Hydrogen. Intercalation of alkali atoms in graphite and nanotubes. Computer simulation of the formation process and growth of nanocones. • Electronic and chemical properties of atomic clusters: Optical properties. Interaction of metallic clusters with Hydrogen. Metastable states of multiply charged clusters. The dynamics of excited states in density functional theory, with applications to molecular dissociation and Coulomb explosion in nanostructures. • Electronic correlations in atoms and clusters.
Dr. F. Auzel CNRS, UMR, Meudon, France 28-10-2003 through 30-01-2004 Powder coherent sources both of the superradiant (SR) and Amplified Spontaneous Emission (ASE) types [1,2,3,4].
Dr. A. Borisov Université Paris Sud, France 01-05 through 26-06-2003 “Building up the screening below the femtosecond scale” Time dependent density functional theory is used to study short-time dynamics of the screening of charges suddenly introduced in a free electron gas. The electron gas is mod- eled with a finite-size jellium cluster. We find that the screening is built-up locally on a time scale well below the femtosecond for typical metallic densities. At this ultrashort time scale, the time evolution is not affected by the cluster boundary conditions, and our results apply to the infinite system as well. The results for different electronic densities can be understood in terms of universal scaling laws.
Prof. A. Galindo Universidad Complutense Madrid, Spain 09-11 through 20-12-2003 Quantum information and quantum algorithms. Basic problems in Quantum Physics. Completion of a two-volume textbook on Advanced Quantum Mechanics, and a textbook on Space-Time Structure.
68 DIPC 02/03 Prof. B. Gumhalter University of Zagreb, Croatia 01-11-2001 through 28-02-2002 Several topics have been planned to be studied and discussed with the researchers and Ph.D. students during the visit to the DIPC: • Decoherence effects associated with spatio-temporal propagation of electron-hole pairs optically excited in the bands of image potential at metal surfaces. • Asseessment of the respective roles of plasmons and electron-hole pairs in two-dimen- sional surface bands in the screening properties of surfaces. • Effects of electron-hole copuling on the lifetime of quasiparticles in the states of surface potential. • Excitation of surface phonons or charge density fluctuations in scattering of atoms and molecules from metal surfaces. Dr. W.A. Hofer University College London, U.K. 14-09 through 31-10-2002 First Principles Calculations of Electronic Structure of Solid Surfaces using the DFT code VASP, as well as obtaining STM images using his own code bSKAN. Since then, he is col- laborating with Andres Arnau in a project to study inelastic tunneling currents in metallic contacts and another one to characterize the adsorption of Oxigen on Ruthenium (0001) surfaces. Prof. A. Kaminskii Russian Academy of Sciences, Russia 02-10 through 31-12-2002 Professor Alexander A. Kaminskii is acknowledged leader in the basis research of the physics and spectroscopy insulating laser and nonlinear-laser crystals among the world solid-sate laser community. He is being recognized for his fundamental contributions in Ln3+-doped crystals and characterization of their spectroscopic and physical properties. Present scientific interests are in the field of nonlinear-laser crystals and nanocrystalline ceramics. Dr. A. Kazanskiy University of St. Petersburg, Russia 01-10 through 30-11-2003 Electron dynamics at adsorbates on metals Dr. Y. Koroteev Institute of Strenght Physics and Materials Sciences, Tomsk, Russia 01-12-2001 through 28-02-2002, 06-07 through 06-10-2002 and 26-02 through 26-05-2003 First-principles calculations of the surface electronic structure of La(001) and Lu(0001). First-principles film linear augmented plane wave calculations have been performed for La(0001) and Lu(0001). The d-surface states have been obtained at all symmetry points of the Brillanin zone. The dispersion of surface state at the _ point was used for interpre- tation of the scanning-tunneling spectroscopy measurements of the lifetime broadening on both Lu(001) and La(0001).
DIPC 02/03 69 Researchers Dr. C. Lemell University of Technology, Vienna, Austria 07-01 through 11-02-2003 Many Electron Systems Interacting with Strong Field. Dr. M. Löffler Lehrstuhl für Festkörperphysik, Erlangen, Germany 02-04 through 30-09-2002 Co and Ag nanostructures on Si surfaces. Vicinal surfaces with high density of steps are natural templates for the growth of regular arrays of dots, wires and stripes. In this project we have studied by means of Scanning Tunneling Microscopy the reactive deposition epitaxy of cobalt silicides on vicinal Si(111) substrates. Contrary to initial expectations, the growth process is simplified with respect to the flat surface. A single precursor species, i.e. the Co ring structure, leads to a rapid buil up of silicide clusters, regularly spaced along the steps, although incoherently arranged across the terraces. Currently we are analyzing more quantitatively the different mor- phologies and stoichiometries observed as a function of coverage and deposition tem- perature. Dr. J. Mahecha Universidad de Antioquia, Medellin, Colombia 12-08 through 09-12-2002 Electron dynamics of atoms adsorpted in metallic surfaces • Semi-classical propagation and spectral analysis in the negative Hydrogen ion interact- ing with a metallic surface: A semiclassical propagator method combined with harmonic inversion of short time signals is used to find the resonant states of an electron interacting with a H atom near a metallic surface. A semi classical propagator approach is used to cal- culate an approximation to the autocorrelation function entirely in terms of classical tra- jectories. A filter-diagonalization method for harmonic inversion of the complex time sig- nal is applied to extract the resonances. • Stabilization and complex scaling approaches to find resonant states of an electron inter- acting with an atomic core and a metallic surface are applied with similar purposes of those of (i) and using different models for the electron-surface interaction. • The electron-core-surface system in the regime of large atom-surface distances is stud- ied by using different methods. Initially a generalized van der Waals interaction model is used. Tasks (i) and (ii) are developed with participation of two researchers of DIPC and (iii) with participation of two researchers of La Rioja University. Two students and a researcher from UdeA are involved in the development of the project. Prof. I. Nagy Technical University Budapest, Hungary 03-09 through 26-10-2002, 05-05 through27-06-2003 and 02-10 through 30-11-2003 Study based on a scattering approach of short-range correlations in an electron gas has been developed. In this work, the pair-correlation function at zero interparticle separation g(0) of an interacting electron gas is derived by an averaging procedure using the exact enhancement factor for scattered waves of electrons in a model potential. The range of
70 DIPC 02/03 the screened potential is fixed by a physically motivated constraint. Agreement with the result of a many-body method based on summation of ladder diagrams for electron-elec- tron interactions is established. As a possible application of the potential a nontrivial den- sity-scaling in the thermal resistivity of metals is predicted. Dr. V. Popov Altai State Technical University, Barnaul, Russia 18-05 through 14-08-2002 and 01-12-2002 through 28-02-2003 Theory of excitations in small atom clusters. Graund states properties of small magnetic clusters of 3d-atoms. Dr. G. Roussina Russian Academy of Sciences, Tomsk, Russia 03-04 through 14-06-2003 Surface phonons in CuPd surface alloyes. Prof. W. Schattke Universität Kiel, Germany 26-10 through 12-2002 and 01-12-2003 - 29-02-2004 Photoemission from core and valence levels in gas-phase atoms, solids and surfaces: We have developed a generalization of the multiple scattering theory to treat non-spherical potentials. This allows us to make a more accurate description of the photoemission process, which is relevant for many new experiments. For example, during the past few years the experimental advances have permitted the measurement of the angular distrib- utions of photoelectrons emitted from free molecules fixed in space. Previous to this work, free-molecule studies were limited to orientationally-averaged measurements, thus limit- ing the information derivable from the data. The dependence of such fixed-in-space angu- lar distributions on photon energy provides an exciting new probe of electronic structure and dynamics. With our new method we can accurately calculate the angular distribu- tions of photoelectrons emitted from core levels of small molecules with definite orienta- tions in space. The results are found to be in excellent agreement with recent extensive sets of experimental data. The theory can also be applied to the study of other more com- plex problems as well, as for example in the study of low-energy photoemission and pho- toelectron diffraction processes from the valence band of low-symmetry systems (such as clusters and adsorbates), for which the application of standard one-step models is prob- lematic. Dr. I. Skliadneva Russian Academy of Sciences, Tomsk, Russia 05-04 through 30-06-2002 Phonon spectra in bulk metals and at metal surfaces. Relaxation and phonon spectra of surface alloys of palladium on Cu(100) have been stud- ied by using embedded atom method. The calculation showed complex character of the surface relaxation and very strong Pd-Cu interatomic interactions which explain the exper- imentally observed alloy surface phonon models. First-principles calculations have been done for phonon spectra of MgB2 to compare them with the recently measured spectra of this material. Very high frequency models obtained can explain the importance of the phonon contribution to the lifetime broadening of electron states in MgB2.
DIPC 02/03 71 Researchers
Dr. T. Strasser Universität Kiel, Germany 03-08 through 29-11-2002 Photoelectron diffraction for electronic and structural characterization of solid crystal sur- faces. This visitor has used his expertise in calculating photoemission intensities from first prin- ciples in a one-step model approach to the case of aluminium (111) surfaces. His theory has permitted explaining recent experimental spectra that have resulted in the first accu- rate experimental determination of high-energy conduction bands in a solid surface. Part of his work during his stay at DIPC has been also devoted to the study of photoemission from stepped surfaces with full inclusion of multiple scattering. This part of his work is still underway.
Dr. T. Teperik Russian Academy of Sciences, Saratov, Russia 02-11 through 22-12-2002 Optical response of metallic metamaterials Description: The research of Dr. Teperik during his stay at San Sebastian was focused on understanding the behaviour of light in interaction with metallic metamaterials composed of subwavelength air inclusions in silver, gold, and other metals. Her calculations showed that the reflectivity from the surfaces of this type of materials exhibits strong reflection and transmission resonances that can be attributed either to localized Mie modes of the inclusions or to Bragg reflections in the case of ordered arrays of inclusions. This is an ongoing work, and actually, Dr. Teperik is now progressing in the understanding of these materials while she continues performing calculations from Saratov.
72 DIPC 02/03 Short Visits
Dr. M. Aeschlimann Universität Essen, Germany 08-03 through 11-03-2003 Ultrafast two-photon photoemission studies of excited electrons in metals. Prof. M. Aguila CIEMAT-CSIC, Spain 11-07 through 14-07-2002 Particle physics: current status and perspectives. Dr. R. Aguado ICMM-CSIC, Spain 09-05 through 09-05-2003 Kondo effect in quantum dots. Prof. F. Agulló Universidad Autónoma de Madrid, Spain 04-09 through 06-09-2002 Ion beam tecniques in the analysis of materials. Dr. J. Aizpurua National Institute of Standards and Technology (NIST), Gaithersburg, USA 05-09 through 05-09-2002 Tunnel-coupled quantum dots : Atomistic Theory of Quantum Dot Molecules ans Arrays. Prof. P.M. Ajayan Rensselaer Polytechnic Institute, New York, USA 12-06 through 15-06-2002 Synthesis, Mechanical and electronic properties of carbon nanotubes and their assem- blies. Prof. C. Alejaldre Losilla CIEMAT, CSIC, Spain 28-02 through 28-02-2003 Fusion energy and the ITER project: present situation and future perspectives. Prof. J. Alonso Universidad de Valladolid, Spain 10-05 through 13-05-2002 Hydrogen adsorption in carbon nanotubes. Dr. F. Aryasetiawan Research Institute for Computational Science (RICS), Japan 13-01 through 20-01-2002 Total energy method from many-body formulation. Prof. M.C. Asensio C. LURE, France - ICMM-CSIC, Madrid, Spain 17-02 through 20-02-2002 Fermi Surface Mapping of 2-D and 3-D Systems by Angle Resolved Photoemission.
DIPC 02/03 73 Researchers Prof. Dr. N.W. Ashcroft Cornell University, Ithaca, New YorK, USA 26-03 through 17-04-2002 and 11-06 through 07-2003 Theory of Many Particle Systems, Density Fuctional, Theory (Classical and Quantum), and Theory of Dense Hydrogen and Matter under Extreme Conditions. Prof. R. Baragiola University of Virginia, Charlottesville, USA 01-04 through 03-04-2003 Electronic excitacion of insulating materials by slow ions: overview and the MgO case. Dr. N. Barberán Falcón Universidad de Barcelona, Spain 26-10 through 28-10-2003 Nanostructures under magnetic fields. Prof. S. Baroni SISSA and INFM DEMOCRITOS National Simulation Center, Trieste, Italy 09-11 through 11-11-2003 Monte Carlo simulation of the dynamics of quantum interacting systems: Structure, dynamics, and superfluidicity of small doped He clusters. Dr. A. Bauer Freie Universität Berlin, Germany 20-02 through 25-02-2002 Electronic Structure and Lifetimes of Surface States on Lanthanide Metals. Prof. M.C. Bellissent-Funel CNRS, Laboratoire Leon Brillouin LLB, Saclay, France 09-01 through 12-01-2003 Protein dynamics studied by Neutron Scattering and Molecular Dynamics Simulations. Prof. G. Benedek Universitaí degli Studi di Milano - Bicocca, Italy 22-11 through 26-11-2002 Surface phonons and phase transitions. Prof. G.F. Bertsch Editor Review of Modern Physics University of Washington, USA 01-11 through 10-11-2002 Optical response of nanostructures. Dr. G. Bihlmayer IFF-FZ, Forschungszentrum Jülich, Germany 17-05 through 23-05-2003 Magnetism in low dimensions: Overlayers, wires and atoms. Prof. J. Blanco Universidad de Oviedo, Spain 05-06 through 06-06-2002 Neutron Scattering.
74 DIPC 02/03 Prof. S. Blügel Forschungszentrum Jülich, Germany 12-11 through 15-11-2002 and 14-12 through 18-12-2003 Magnetism at the Nanocosmos. Rashba spin-orbit effect at metal surfaces. Dr. M. Bode Universität Hamburg, Germany 16-07 through 21-07-2003 Atomic resolution in magnetic STM. Prof. D. Boerma Universidad Autónoma de Madrid, Spain 03-09 through 06-09-2002 Atomic Collisions in Solids. Surface Physics and Computer Simulations. Dr. A. Borisov Université Paris Sud, France 04-05 through 31-05-2002, 01-12 through 05-12-2002 and 22-11 through 29-11-2003 Time Dependent Density Functional Theory of screening in metallic clusters. Building up the screening below the femtosecond scale. Dr. I. Boustani Universität Wuppertal, Germany 15-08 through 15-09-2003 Boron quasiplanar clusters and nanotubes. From theoretical predictions to experimental confirmations. J. Bravo Abad Universidad Autónoma Madrid, Spain 09-10 through 10-10-2002 Superprism effect in photonic crystals. Prof. L. Brey ICMM-CSIC, Spain 23-01 through 24-01-2003 A lattice spin mechanism for colossal magnetoresistance in manganites. Dr. T. Brixner University of California, Berkeley, USA 03-12 through 07-12-2003 Adaptive Quantum Control: Technique and Applications Dr. D. Cangialosi University of Delft, The Netherlands 16-11 through 17-11-2003 Positron annihilation lifetime spectroscopy to study the dynamics of policarbonate far below Tg. Dr. M.A. Cazalilla ICTP. Trieste, Italy 09-01 through 12-01-2002, 04-06 through 06-06-2002, 09-07 through 12-07-2002 and 16-12 through 20-12-2002 Strongly correlated systems. Some scenarios for strong correlation phenomena in ultracold atom systems.
DIPC 02/03 75 Researchers Dr. S. Cerveny Chalmers University of Technology, Sweden 07-12 through 15-12-2003 General framework of dynamic properties of glass forming polymers by dielectric spec- troscopy in combination with other experimental techniques and MD-simulations. Dr. A. Climent Font Universidad Autónoma de Madrid, Spain 04-09 through 06-09-2002 Interaction of Energetic Ions with Solids, RBS and ERDA techniques. Prof. E. Coronado Miralles Universidad de Valencia, Spain 25-04 through 26-04-2002 Materiales Moleculares Multifuncionales. Prof. V. Crespi University of Pennsylvania, USA 30-05 through 02-06-2002 Electronical and mechanical properties of nanotubes. A. Chauty Université de Paris-Sud, France 29-07 through 30-07-2002 Effect of the hydrostatic pressure on the dynamics of polymer materials. Prof. M. Dähne Technische Universität Berlin, Germany 01-04 through 06-04-2002 Quantum dots and nanowires of rare-earth silicides studied with STM. Prof. P. de Andres ICMM-CSIC, Spain 21-11 through 22-11-2002 How do water molecules bind to close-packed metal surfaces? Prof. P. Dederichs Forschungszentrum Jülich, Germany 09-11 through 15-11-2002 Diluted Magnetic Seminconductors. Prof. B. Deloche Université Paris-Sud, France 07-05 through 09-05-2002, 19-02 through 23-02-2003, 13-07 through 15-07-2003 and 27-08 through 29-08-2003 Dynamics of Polymers in confined geometries. Dr. A. Dereszewska Merchant Maritime University, Gdynia, Poland 06-09 through 06-10-2002 Dielectrico relaxation of semirigid polymers in polar solvents. (Phase Transitions in Liquid Crystalline Polymer Solutions by means of Dielectric Spectroscopy)
76 DIPC 02/03 Dr. L. Despont Université de Neuchâtel, Switzerland 11-11 through 14-11-2003 Photoelectron diffraction: structural studies of surface reconstruction of ferroelectrics and implications on spontaneous polarization. Dr. D. Dickerscheid Universtiteit Utrecht, Holland 05-08 through 20-08-2003 Cold atoms bose-Einstain condensation in cold atoms systems and optical lattices. Prof. J. Dobson Griffith University, Australia 14-09 through 28-09-2003 Van der Walls interactions at leisure. Prof. T.W. Ebbesen Université Louis Pasteur, Strasbourg, France 24-10 through 27-10-2002 Extraordinary transmission through subwavelength holes. Prof. T. Fauster Lehrstuhl für Festkörperphysik, Erlangen, Germany 21-07 through 24-07-2003 Inter- and intraband scattering by defects at metal surfaces. Prof. J. Fink Institute for Solid State Research. IFW. Dresden, Germany 27-11 through 01-12-2002 Plasmons in solids studied by electron energy-loss spectroscopy. Dr. V. Franco Puntes Universidad de Barcelona, Spain 18-03 through 21-03-2003 Nanoparticles: Building units and built structures. Dr. L.S. Froufe Pérez Universidad Autónoma de Madrid, Spain 01-06 through 08-06-2003 Conductance Distributions in Disordered Wires at the Metal-Insulator Crossover. Prof. A. Galindo Universidad Complutense Madrid, Spain 30-09 through 01-10-2003 Quantum information and quantum algorithms. Basic problems in Quantum Physics. Completion of a two-volume textbook on Advanced Quantum Mechanics, and a textbook on Space-Time Structure. Dr. A. García Arribas Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 07-11 through 07-11-2003 Effective-Hamiltonian Simulations in Ferroelectrics Prof. F. García Moliner Universitat Jaume I, Castellón, Spain 02-10 through 04-10-2003 The practical value of culture.
DIPC 02/03 77 Researchers Prof. M.E. García Frei Universität Berlin, Germany 15-02 through 15-02-2002 Laser induced ultrafast phase transitions. Prof. J. Gómez Universidad Autónoma de Madrid, Spain 28-02 through 01-03-2002 Microsocopía de proximidad: los ojos de la nanotecnología. Prof. J.C. Gómez Sal Universidad de Cantabria, Spain 05-06 through 06-06-2002 About non Fermi liquids and the cuantic phase of transitions in metals. An experimental approach. Dr. M. Grüning Universiteit van Amsterdam, The Netherlands 11-08 through 12-08-2003 Study of the role of exchange and correlation effects in both ground state density func- tional theory as well for excitation within time-dependent density-functional theory. Prof. F. Guinea López ICMM-CSIC, Spain 08-10 through 12-10-2003 Suppression of Quantum features and decay processes induced by metallic environ- ments. Prof. B. Hellsing Chalmers and Göteborgs University, Sweden 22-04 through 28-04-2002, 17-11 through 24-11-2002 and 01-07 through 31-07-2003 Electron-phonon interactions on metal surfaces. The influence of the electron-phonon coupling on lifetimes of excited elecron and hole states. Prof. A. Hernando Universidad Complutense de Madrid, Spain 30-09 through 01-10-2002 Magnetism of nanocristaline iron. Prof. F. Himpsel University of Wisconsin, Madison, USA 11-07 through 18-07-2002 Au and Ag nanostructures and atom chains on Si surfaces. Dr. A.F. Ho University of Birmingham, U.K. 01-03 through 30-03-2003 Effects of disorder in one-dimensional quantum liquids, and phase diagram of binary mix- tures of one-dimensional harmonic fluids.
78 DIPC 02/03 Dr. W.A. Hofer University of Liverpool, U.K. 15-01 through 17-01-2003 Theory of scanning tunnelling microscopy. Prof. P. Hofmann University of Aarhus, Denmark 04-12 through 08-12-2002 Geometry, electronic structure and electron-phonon coupling on Bi surfaces. Prof. K. Horn Fritz-Haber- Institut Berlin, Germany 04-05 through 07-05-2002 High resolution photoemission spectroscopy from nanostructures. Prof. I. Howard Universiteit Antwerpen, Belgium 05-06 through 19-06-2003 Structural properties of small clusters with DFT techniques. Prof. A. Howie Cavendish Laboratory, Cambridge, U.K. 10-09 through 24-09-2002, 04-07 through 12-07-2003 and 03-09 through 17-09-2003 Physics of electron microscopy, including elastic and inelastic scattering of electrons, elec- tron interference and electron energy loss spectroscopy, secondary electron emission and ionisation damage. Surface science, catalyst particles, crystal defects and solid state exci- tations. Theory of valence electron excitations by fast electrons. Prof. S. Iijima Meijo University, Japan 11-04 through 13-04-2002 Carbon nanostructures: nanotubes, onions, cones. Dr. A. Kazanskiy University of St. Petersburg, Russia 14-05 through 15-05-2003 Electron dynamics at adsorbates on metals. Dr. C. Kollath Lehrstuhl für Theoretische Festkoerperphysik, München, Germany 04-11 through 01-12-2003 Ultra cold atoms optical lattices non equilibrium phenomena and Bose-Fermi mixtures. Prof. E. Krasovskii Universität Kiel, Germany 09-05 through 13-05-2002, 08-07 through 05-08-2002, 27-11 through 02-12-2002 and 04-08 through 29-08-2003 First-principles calculations of collective excitations in bulk metals. Electronic structura and dielectric properties of heavy metals: Bi, La, and Lu. Dielectris properties and collective excitations in heavy metals. O. Krupin Free Universität Berlin, Germany 13-01 through 25-01-2003 Structural and electronic studies using photoelectron diffraction from solid surfaces.
DIPC 02/03 79 Researchers Dr. J. Kuntze Universität Kiel, Germany 22-09 through 29-09-2003 “One-dimensional atom chains” We have started a new project focused on the structural properties of one-dimensional Au atom chains grown on Si(111) vicinal surfaces. Such atomic chains are potential candi- dates to exhibit one-dimensional Luttinger liquid behaviour. Previous experiments display exotic properties, like fractional band filling. Moreover, they are expected to undergo a structural charge-density wave transition at low temperature, which could be directly observed at our STM chamber. Prof. Dr. V. Kuznetsov Tomsk State University, Russia 06-04 through 04-05-2002 Density functional methods in the theory of phase diagrams of alloys and in the Kondo effects. Dr. N. Lorente Université Paul Sabatier, Toulouse, France 16-10 through 17-10-2002 Controlled reactions on single molecules on surfaces. Prof. E. Ludeña IVIC, Caracas, Venezuela & Universidad Autónoma de Madrid, Spain 25-06 through 29-06-2003 Is DFT a semi-empirical theory? Somme comments on its foundations, accomplishments and shortcomings. Dr. R. Magyar Rutgers University, USA 16-03 through 19-03-2003 Study of the role of exchange and correlation effects in both ground state density func- tional theory as well for excitation within time-dependent density-functional theory. Prof. N.H. March Universiteit Antwerpen, Belgium 01-11 through 30-11-2002 and 28-05 through 25-06-2003 Study of the role of exchange and correlation effects in both ground state density func- tional theory as well for excitation within time-dependent density-functional theory. Correlation functionals in DFT. Prof. M. Mareschal CECAM, ENS-Lyon, France 29-04 through 29-04-2002 Statistical mechanics applied to granular materials and polymers. Dr.C. Marinica CNRS, Laboratoire des Collisions Atomiques et Moléculaires, Orsay, France 22-01 through 25-01-2003 Electron excitations at metal surfaces covered with noble gas atoms.
80 DIPC 02/03 Prof.R. Matzdorf Universität Würzburg, Germany 23-10 through 28-10-2003 Electron correlations and electron-phonon coupling in adsorbates on noble-metal surfaces. Prof. F.J. Meseguer Unidad Asociada CSIC - UPV, Física Aplicada, Spain 04-03 through 05-03-2002 Photonic crystals and related structures. Prof. J.E. Miraglia IAFE and Universidad de Buenos Aires, Argentina 16-09 through 16-09-2003 Plasmon Decay and Nonlinear Effects. Prof. R. Miranda Universidad Autónoma de Madrid, Spain 26-05 through 27-05-2003 Tunnelling Spectroscopy on metallic nanostructures: observing the electronic states of confined systems. Dr. P. Molinás i Mata Universidad Politécnica de Catalunya, Spain 22-04 through 22-04-2003 “Two-dimensional diffusion of vacants on Ge(111) surfaces” Atomic defects at Ge(111) surfaces display a rich, temperature diffusion behaviour. They act as single particles with isotropic or anisotropic diffusion, depending on temperature and vacant concentration. In this project we prepare highly perfect Ge surfaces and create vacants with the STM tip. The diffusion properties of such vacants will be studied as a function of temperature. Prof. G. Morata Centro Biología Molecular - Universidad Autónoma Madrid, Spain 23-09 through 23-09-2002 Science and Society at the dawn of the XXI Century - Social Impact of Biological Techniques. Prof. R. Mukhopadhyay Solid State Physics Division, BARC, India 10-11 through 13-11-2003 Stochastic Dynamics in Condensed Matter: Neutron Scattering Study. Prof. I. Nagy Technical University Budapest, Hungary 03-01 through 01-02-2002 Spin effects in electron lifetimes. Prof. V. Nazarov Kyushu Institute of Technology, Kitakyushu, Japan 11-07 through 10-08-2002 and 09-02 through 07-03-2003 Bulk and surfaces plasmons. Collective excitations in bulk metals and at their surfaces. Dr. M. Neeb BESSY Cmbh, Berlin, Germany 19-02 through 23-02-2003 Ultrafast relaxation dynamics of optically excited states in small transition metal clusters.
DIPC 02/03 81 Researchers Dr. P. Ordejón ICMAB-CSIC, Spain 08-04 through 12-04-2003 First principles calculations of ballistic transport in nanoscale systems. Dr. J. Ortega Mateo Universidad Autónoma de Madrid, Spain 08-11 through 09-11-2002 Dynamical fluctuations and the sqrt(3)xsqrt(3) —> 3x3 transition in alpha—Sn/Ge(111) and Sn/Si(111). Dr. R. Otero STM de Miranda, Madrid, Spain 18-02 through 01-03-2002 Ag-Au stripes and lateral superlattices. Dr. J.J. Palacios Universidad de Alicante, Spain 21-03 through 22-03-2002 Molecular electronics from first principles. Dr. I. Pascual ICMAB-CSIC, Spain 19-12 through 22-12-2002 STM in lateral nanostructures. Prof. J. Pendry Imperial College London, U.K. 12-05 through 16-05-2003 The Perfect Lens - Focusing Beyond the Diffraction Limit. Prof. J. Perdew University of Tulane, New Orleans, USA 13-07 through 19-07-2003 Climbing Jacob’s Ladder: The Meta-Generalized Gradient Approximation for Exchange and Correlation. Dr. W. Pfeiffer Universität Würzburg, Germany 18-09 through 22-09-2002 Electron Dynamics in Supported Nanoparticles. Prof. G. Platero Coello Universidad Autónoma de Madrid, Spain 04-12 through 05-12-2003 Dynamical control of electronic states in AC-Driven Quantum Dots Prof. V. Ponce Centro Atómico Bariloche, Argentina 02-06 through 28-06-2002 and 02-06 through 30-06-2003 Electron emission in the interaction of light ions with surfaces. Atomic Collisions In Solids. Ion-surface Interactions.
82 DIPC 02/03 Dr. S. Reich Technische Universität Berlin, Germany 14-07 through 20-07-2003 Espectroscopia vibracional y absorción óptica en nanotubos y otros compuestos de carbono. Dr. F. Reinert Universität des Saarlander, Saarbrücken, Germany 18-04 through 21-04-2002 Photoemission study of the hole dynamics in surface states. Prof. D. Richter IFF-FZ, Forschungszentrum Jülich, Germany 07-07 through 14-07-2002 and 25-06 through 14-07-2003 Polymer dynamics by neutron techniques. Prof. A. Salin Université de Bordeaux I, France 28-01 through 29-01-2002 and 03-02 through 04-02-2003 Dissociation dynamics of diatronic molecules at metal surfaces. Dr. F. Schiller Universität Dresden, Germany 24-04 through 29-04-2003 Crystalline and electronic structure of thin Be and Mg films. Dr. A. Schneider Max-Planck-Institut FKF, Stuttgart, Germany 17-04 through 19-04-2002 Scanning tunneling microscopy study of surface states. Prof. W.D. Schneider Université de Lausanne, Switzerland 10-10 through 13-10-2002 Scanning tunneling spectroscopy and microscopy of nanostructures. Dr. W.D. Schoene Free Universität Berlin, Germany 11-01 through 15-01-2003, 31-07 through 30-08-2003 and 14-12 through 18-12-2003 Lifetimes of excited electrons in metals. Calculating quasiparticle energies in different approximations. Many-body GW calculations of electronic structure and quasiparticle lifetimes in metals. Dr. G. Schwartz Chalmers University of Technology, Sweden 07-12 through 15-12-2003 General framework of dynamic properties of glass forming polymers by dielectric spec- troscopy in combination with other experimental techniques and MD-simulations. Dr. J. Sjakste Université Paris-Sud, France 08-09 through 09-09-2003 Electronic transfer in the interaction of ions with surfaces. Prof. J.M. Soler Torroja Universidad Autónoma de Madrid, Spain 31-01 through 01-02-2002 The SIESTA method for ab initio order-N materials simulation.
DIPC 02/03 83 Researchers Prof. P. Soukiassian Commissariat a l’Energie Atomique, Saclay, France 05-11 through 08-11-2002 Silicon carbide surfaces and nanostructures. Prof. M.J. Stott Queen’s University, Kingston, Ontario, Canada 13-07 through 16-07-2003 Modelling Bioactive Calcium Phosphate Ceramics. Prof. J. Tejada Palacios Universidad de Barcelona, Spain 22-10 through 24-10-2003 Resonant spin tunnelling and related phenomena. Prof. S. Tretyakov Helsinki University of Technology, Finland 03-02 through 05-02-2003 Microwave technology and electron magnetic band gap materials. Prof. J.M. Ugalde Uribe-Etxebarria Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain 14-02 through 14-02-2003 An innocent chemist look at the Density Functional Theory. S. Vaccaro EPFL Lausanne, Switzerland 03-02 through 04-02-2003 Optical metamaterials in microwave technology. Prof. V.R. Velasco ICMM-CSIC, Spain 12-12 through 13-12-2002 Physical properties of quasi-periodic systems. Dreams and realities. Prof. L. Viña Universidad Autónoma de Madrid, Spain 31-01-2002 through 31-01-2003 and 30-05 through 30-05-2003 Semiconductor quantum microcavities: a solid state approach for condensation. Prof. U. Von Barth Lunds Universitet, Sweden 19-10 through 23-10-2002 Density functional theory and many-body approaches for exchange and correlation func- tionals. Dr. M. Wierzbowska Trinity College, Dublin, Ireland 16-06 through 06-07-2003 Ab-initio calculations in dilute magnetic semiconductors. Description of components based on GaN by means of an LDA+U approach.
84 DIPC 02/03 Prof. H. Winter Technische Universität Wien, Austria 30-05 through 21-06-2002 Molecular projectile effects for kinetic electron emission from carbon- and metal sur- faces bombarded by slow hydrogen ions. Prof. H. Winter Universität zu Berlin, Germany 15-06 through 18-06-2002 Charge exchange, energy loss and electron emission in Ion-Surface Collisions. Prof. E. Zaremba Queen’s University, Canada 21-07 through 06-08-2002 Bose-Eisntein Condensate. Dr. I. Zozoulenko University of Linkoeping, Sweden 05-09 through 06-09-2003 Wave and ray dynamics in optical cavities and quantum electron billiards.
DIPC 02/03 85 THE SEMINARS
DIPC offers a full program of seminars by acclaimed authorities in the field.
F. Aryasetiawan A. Hernando J. M. Soler Torroja W. A. Hofer M. E. García W. Schneider M. C. Asensio N. Lorente 02 B. Gumhalter T. W. Ebbesen A. Bauer P. Soukiassian J. Gómez J. Ortega Mateo F. J. Meseguer P. Dederichs J. J. Palacios S. Blügel M. Dähne N. H. March Invited Speakers S. Iijima A. Kaminskii N. W. Ashcroft P. de Andrés A. Schneider G. Benedek F. Reinert E. Krasovskii E. Coronado Miralles T. Strasser M. Mareschal J. Fink V. Kuznetsov P. Hofmann K. Horn V. R. Velasco J. Alonso I. Pascual V. Crespi J. C. Gómez Sal P. M. Ajayan H. Winter P. Ordejón H. Winter F. Schiller M. A. Cazalilla Gutierrez R. Aguado M. Aguilar J.B. Pendry E. Zaremba G. Bihlmayer F. Agulló 03 R. Miranda J. Aizpurua M.C. Bellissent-Funel L. Viña W. Pfeiffer W. Schoene L. Salvador Froufe F. García Moliner M. Löffler C. Lemell E.V. Ludena F. Guinea A. Dereszewska C. Marinica N.W. Ashcroft J. Tejada L. Brey M.J. Stott R. Matzdorf L. Viña J. P. Perdew N. Barberan J.M. Ugalde Uribe-Etxebarria M. Bode A. García M. Neeb T. Fauster S. Baroni C. Alejaldre Losilla W. Schoene R. Mukhopadhyay A.F. Ho I. Boustani D. Cangialosi M. Aeschlimann I. Zozoulenko Linkoeping T. Brixner V.F. Puntes J.E. Miraglia G. Platero R. Baragiola J. Dobson S. Bluge
DIPC 02/03 87 02 Seminars 2002
JANUARY 18, 2002 Total energy method from many-body formulation F. Aryasetiawan (National Institute of Advanced Industrial Science and Technology, Japan)
FEBRUARY 1, 2002 The SIESTA method for ab initio order-N materials simulation J. M. Soler Torroja (Universidad Autónoma de Madrid, Spain)
FEBRUARY 15, 2002 Laser induced ultrafast phase transitions M. E. García (Frei Universität Berlin, Germany)
FEBRUARY 19, 2002 Fermi Surface Mapping of 2-D and 3-D Systems by Angle Resolved Photoemission M. C. Asensio (LURE, Paris, France/ICMM-CSIC, Madrid, Spain)
FEBRUARY 21, 2002 Dephasing of optically excited electron-hole pairs in 2-D bands of the image potential B. Gumhalter (University of Zagreb, Croatia)
FEBRUARY 22, 2002 Electronic Structure and Lifetimes of Surface States on Lanthanide Metals A. Bauer (Freie Universität Berlin, Germany)
MARCH 1, 2002 Microsocopía de proximidad: los ojos de la nanotecnología J. Gómez (Universidad Autónoma de Madrid, Spain)
MARCH 5, 2002 Cristales fotónicos y estructuras relacionadas-Photonic crystals and related structures F. J. Meseguer (Unidad Asociada CSIC - Universidad Politécnica de Valencia, Spain)
MARCH 22, 2002 Electrónica molecular desde primeros principios/Molecular electronics from first principles J. J. Palacios (Unidad Asociada CSIC - Universidad de Alicante, Spain)
APRIL 5, 2002 Structure and optical properties of self-organized semiconductor nanostructures M. Dähne (Technische Universität Berlin, Germany)
APRIL 12, 2002 Past, present, and future of carbon nanotubes S. Iijima (Meijo University, Japan)
APRIL 16, 2002 Complexity in the hitherto simple metals N. W. Ashcroft (Cornell University, New York, USA)
88 DIPC 02/03 APRIL 18, 2002 Kondo resonance and STM: Probing the interaction of a Single Magnetic Atom with Bulk and Surface electrons A. Schneider (Max-Planck-Institüt FKF, Stuttgart, Germany)
APRIL 19, 2002 Direct observation of low-energy features in the photoemission spectra of conventional superconductors and heavy-ferminons compounds F. Reinert (Universität des Saarlander, Saarbrücken, Germany)
APRIL 26, 2002 Materiales Moleculares Multifuncionales E. Coronado Miralles (Universidad de Valencia, Spain)
APRIL 29, 2002 What is the difference between a fluid and a granular fluid? M. Mareschal (CECAM, ENS-LYON, France)
MAY 3, 2002 Local magnetic moment interaction problem revisited: The role of electron kinetic energy in magnetic interactions en metals V. Kuznetsov (Physics Faculty, Tomsk State University, Russia)
MAY 6, 2002 Electronic structure in low-dimensional systems and complex quasicrystalline alloys K. Horn (Fritz-Haber- Institüt, Berlin, Germany)
MAY 13, 2002 Absorción de hidrógeno en nanotubos de carbono J. Alonso (Universidad de Valladolid, Spain)
MAY 31, 2002 Theory of nanostructures: Boron-based nanotubes, nanocones, perfect bearings, the strongest nanotubes, and magnetic hurricanesin ordered porous magnets V. Crespi (University Park, Pennsylvania, USA)
JUNE 6, 2002 Sobre los líquidos no de Fermi y las transiciones de fase cuánticas en metales. Una aproximación experimental J. C. Gómez Sal (Universidad de Cantabria, Spain)
JUNE 14, 2002 Organized Assembly of Carbon Nanotube Architectures P. M. Ajayan (Rensselaer Polytechnic Institute, New York, USA)
JUNE 17, 2002 Auger neutralization of He+ ions in front of Ag(111) H. Winter (Humboldt-Universität zu Berlin, Germany)
JUNE 18, 2002 Future Energy from Thermonuclear Fusion: Scientifically possible? Technologically feasible? Socioeconomically acceptable? H. Winter (Technische Universität Wien, Austria)
JULY 11, 2002 Some scenarios for strong correlation phenomena in ultracold atom systems M. A. Cazalilla Gutierrez (ICTP, Trieste, Italy)
DIPC 02/03 89 Seminars 2002
JULY 12, 2002 Física de partículas: estatus y perspectivas M. Aguilar (CIEMAT, Madrid, Spain)
AUGUST 5, 2002 Dynamics of Bose-Einstein Condensed Gases at Finite Temperatures E. Zaremba (Queen’s University, Canada)
SEPTEMBER 4, 2002 Las técnicas de haces de iones para el análisis de materiales: El Centro UAM F. Agulló (Universidad Autónoma de Madrid, Spain)
SEPTEMBER 5, 2002 Tunnel-coupled quantum dots: Atomistic Theory of Quantum Dot Molecules and Arrays J. Aizpurua (NIST, Gaithersburg, USA)
SEPTEMBER 19, 2002 Electron Dynamics in Supported Nanoparticles W. Pfeiffer (Universität Wuerzburg, Germany)
SEPTEMBER 24, 2002 Growth of Cobalt silicides on Si(111) and vicinal Si(111) M. Löffler (Lehrstuhl für Festkärperphysik, Erlangen, Germany)
SEPTEMBER 30, 2002 Determinación de movilidad molecular de polímeros semirígidos por medio de espectroscopia dieléctrica A. Dereszewska (Merchant Maritime University, Gdynia, Poland)
OCTOBER 1, 2002 Magnetismo del hierro nanocristalino A. Hernando (Universidad Complutense de Madrid, Spain)
OCTOBER 7, 2002 Challenges and Errors: Interpreting high resolution Images of scanning tunneling microscopes W. A. Hofer (University College London, England)
OCTOBER 11, 2002 Scanning tunneling spectroscopy and microscopy of nanostructures W. Schneider (Université de Lausanne, Switzerland)
OCTOBER 17, 2002 Controlled reactions on single molecules on surfaces N. Lorente (Université Paul Sabatier, Toulouse, France)
OCTOBER 25, 2002 Diffraction Control and Enhanced Transmission through Sub-Wavelength Apertures in Metal Films T. W. Ebbesen (Université Louis Pasteur, Strasbourg, France)
90 DIPC 02/03 NOVEMBER 6, 2002 Atomic Control of Silicon Carbide Surfaces and Highly Stable Nanostructures P. Soukiassian (Commissariat de l’Energie Atomique, Saclay, DSM-DRECAM-SPCSI-SIMA, France)
NOVEMBER 8, 2002 Dynamical fluctuations and the sqrt(3)xsqrt(3) —> 3x3 transition in alpha—Sn/Ge(111) and Sn/Si(111) J. Ortega Mateo (Universidad Autónoma de Madrid, Spain)
NOVEMBER 11, 2002 Diluted Magnetic Seminconductors P. Dederichs (Forschungszentrum Jülich, Germany)
NOVEMBER 13, 2002 Magnetism at the Nanocosmos S. Blügel (Forschungszentrum Jülich, Germany)
NOVEMBER 14, 2002 Fingerprints of unconventional superconductiviry in heavy Fermion materials and high Tc cuprates N. H. March (Universiteit Antwerp, RUCA, Antwerp, Belgium)
NOVEMBER 18, 2002 Novel nonlinear-laser xsi(2)- and xsi(3)-active crystals and new self-frequency conversion effects A. Kaminskii (Russian Academy of Sciences, Russia)
NOVEMBER 22, 2002 How do water molecules bind to close-packed metal surfaces? P. de Andrés (ICMM-CSIC, Madrid, Spain)
NOVEMBER 25, 2002 Surface phonons and phase transitions G. Benedek (Universitaí degli Studi di Milano - Bicocca, Italy)
NOVEMBER 28, 2002 Electronic structure and dielectric properties of Bi E. Krasovskii (Universität Kiel, Germany)
NOVEMBER 28, 2002 One step photoemission calculation from a multiple scattering cluster-model approach T. Strasser (Universität Kiel, Germany)
NOVEMBER 29, 2002 Plasmons in solids studied by electron energy-loss spectroscopy J. Fink (Institute for Solid State Research, IFW, Dresden, Germany)
DECEMBER 5, 2002 Geometry, electronic structure and electron-phonon coupling on Bi surfaces P. Hofmann (University of Aarhus, Denmark)
DECEMBER 13, 2002 Physical properties of quasi-periodic systems. Dreams and realities V. R. Velasco (ICMM-CSIC, Madrid, Spain)
DECEMBER 20, 2002 STM in lateral nanostructures I. Pascual (ICMB-CSIC, Barcelona, Spain)
DIPC 02/03 91 03 Seminars 2003
JANUARY 10, 2003 Protein dynamics studied by Neutron Scattering and Molecular Dynamics Simulations M.C. Bellissent-Funel (CNRS, Laboratoire Leon Brillouin LLB, Saclay, France)
JANUARY 14, 2003 Lifetimes of excited electrons in metals W. Schoene (Fritz-Haber-Institut der Max-Planck, Berlin, Germany)
JANUARY 17, 2003 Many Electron Systems Interacting with Strong Fields C. Lemell (University of Technology, Vienna, Austria).
JANUARY 23, 2003 Quantum-well resonances and image states in the Ar/Cu(100) system C. Marinica (Laboratoire des Collisions Atomiques et Moleculaires, Paris, France)
JANUARY 24, 2003 A lattice spin mechanism for colossal magnetoresistance in manganites L. Brey (ICMM-CSIC, Madrid, Spain)
JANUARY 31, 2003 Semiconductor quantum microcavities: a solid state approach for condensation L. Viña (Universidad Autónoma de Madrid, Spain)
FEBRUARY 14, 2003 An innocent chemist look at the Density Functional Theory J.M. Ugalde Uribe-Etxebarria (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain)
FEBRUARY 21, 2003 Ultrafast relaxation dynamics of optically excited states insmall transition metal cluster M. Neeb (BESSY GmbH, Berlin, Germany)
FEBRUARY 28, 2003 Fusion energy and the ITER project: present situation and future perspectives C. Alejaldre Losilla (Laboratorio Nacional de Fusión, CIEMAT, Madrid, Spain)
MARCH 03, 2003 AND MARCH 04, 2003 Two lectures on basic Kondo physics A.F. Ho (University of Birmingham, UK)
MARCH 10, 2003 Ultrafast two-photon photoemission studies of excited electrons in metals M. Aeschlimann (University of Essen, Germany)
92 DIPC 02/03 MARCH 21, 2003 Nanoparticles: Building Units and Built Structures V.F. Puntes (Universidad de Barcelona, Spain)
MARCH 21, 2003 Excitación electrónica de aislantes por iones lentos: generalidades y el caso del MgO R. Baragiola (Virginia, Charlottesville, USA)
APRIL 10, 2003 First principles calculations of ballistic transport in nanoscale systems P. Ordejón (ICMB-CSIC, Barcelona, Spain)
APRIL 28, 2003 Crystalline and electronic structure of thin Be and Mg films F. Schiller (Institut für Oberflaechen-und Mikrostrukturphysik TU- Dresden, Germany)
MAY 09, 2003 Kondo effect in quantum dots R. Aguado (ICMM-CSIC, Madrid, Spain)
MAY 13, 2003 The Perfect Lens - Focusing Beyond the Diffraction Limit J.B. Pendry (Imperial College, London, UK)
MAY 21, 2003 Magnetism in low dimensions: Overlayers, wires, and atoms G. Bihlmayer (Institute for Solid State Physics, Jülich, Germany)
MAY 27, 2003 Tunneling Spectroscopy on metallic nanostructures: Observing the electronic states of confined systems R. Miranda (Universidad Autónoma de Madrid, Spain)
MAY 30, 2003 Semiconductor quantum microcavities:a solid state approach for condensation L. Viña (Universidad Autónoma de Madrid, Spain)
JUNE 03, 2003 Conductance Distributions in Disordered Wiresat the Metal-Insulator Crossover L. Salvador Froufe (Universidad Autónoma de Madrid, Spain)
JUNE 27, 2003 Is DFT a semi-empirical theory? Some comments on its foundations, accomplishments and shortcomings E.V. Ludena (IVIC Caracas, Venezuela and Universidad Autónoma de Madrid, Spain)
JULY 02, 2003 New ground state quantum liquids (accessible in the laboratory) in dense hydrogen and deuterium? N.W. Ashcroft (Cornell University, New York, USA)
DIPC 02/03 93 Seminars 2003
JULY 14, 2003 Modelling Bioactive Calcium Phosphate Ceramics M.J. Stott (Queen’s University, Kingston, Ontario, Canada)
JULY 18, 2003 Climbing Jacob’s Ladder: The Meta-Generalized Gradient Approximation for Exchange and Correlation J. P. Perdew (Tulane University, New Orleans, Lousiana, USA)
JULY 21, 2003 Atomic resolution in magnetic STM M. Bode (Universität Hamburg, Germany)
JULY 24, 2003 Inter- and intraband scattering by defects at metal surfaces T. Fauster (Universität Erlangen-Nurnberg, Germany)
AUGUST 20, 2003 Lifetimes of excited electrons in metals W. Schoene (Free University Berlin, Germany)
SEPTEMBER 04, 2003 Boron quasiplanar clusters and nanotubes. From theoretical predictions to experimental confirmations I. Boustani (Universität Wuppertal, Germany)
SEPTEMBER 05, 2003 Wave and Ray dynamics in optical cavities and quantum electron billiards I. Zozoulenko (Linköpings Universitet, Sweden)
SEPTEMBER 16, 2003 Plasmon decay and nonlinear effects J.E. Miraglia (IAFE and Universidad de Buenos Aires, Argentina)
SEPTEMBER 26, 2003 Van der Walls interactions at leisure J. Dobson (Griffith University, Queensland, Australia)
OCTOBER 03, 2003 El valor práctico de la cultura F. García Moliner (Universitat Jaume I, Castellón, Spain)
94 DIPC 02/03 OCTOBER 10, 2003 Suppression of Quantum features and decay processes induced by metallic enviroments F. Guinea (ICMM-CSIC, Madrid, Spain)
OCTOBER 23, 2003 Resonant spin tunneling and related phenomena J. Tejada (Universidad de Barcelona, Spain)
OCTOBER 24, 2003 Electron correlations and electron-phonon coupling in adsorbates on noble-metal surfaces R. Matzdorf (Universität Kassel, Germany)
OCTOBER 27, 2003 Nanostructures under magnetic fields N. Barberan (Universidad de Barcelona, Spain)
NOVEMBER 07, 2003 Effective-Hamiltonian Simulations in Ferroelectrics A. García (Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain)
NOVEMBER 11, 2003 Montecarlo simulation of the dynamics of quatum interacting systems: structure, dynamics and superfluidicity of small doped He clusters S. Baroni (SISSA and INFM DEMOCRITOS National Simulation Center, Trieste, Italy)
NOVEMBER 11, 2003 Stochastic Dynamics in Condensed Matter: Neutron Scattering Study R. Mukhopadhyay (BARC, Mumbai, India)
NOVEMBER 17, 2003 Positron annihilation lifetime spectroscopy to study the dynamics of policarbonate far below Tg D. Cangialosi (University of Delft, Holland)
DECEMBER 04, 2003 Adaptive Quantum Control: Technique and Applications T. Brixner (University of California, Berkeley, USA)
DECEMBER 05, 2003 Dynamical control of electronic states in AC-Driven Quantum Dots G. Platero (ICMM-CSIC, Madrid, Spain)
DECEMBER 16, 2003 Rashba spin-orbit effect at metal surfaces S. Blugel (IFF, Jülich, Germany)
DIPC 02/03 95 THE WORKSHOPS
DIPC facilitates the exchange of information and establishment of new creative research collaborations between attending scientists.
Index Comelcan meeting and Workshop on Transport in Nanotubes ...... 98 Towards atomic scale- and time- resolution at interfaces . . 100 Reunión Nacional de Usuarios de Técnicas de Neutrones . . 104 02 03 Theoretical Biophysics Symposium (I) ...... 110 Physics meets Biology: Scattering and Computer Simulations ...... 114 Optical Properties of Complex Materials Over Different Length Scales ...... 116 Donostia encounters on particle-solid interactions...... 120 Theoretical Biophysics Symposium (II) ...... 124
DIPC 02/03 97 02 Workshop 2002 Comelcan meeting and Workshop on Transport in Nanotubes
JUNE 3-7, 2002 Program Committee Prof. P. M. Echenique (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. A. Rubio (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain)
The aim of this workshop is to review the recent advances in the physics of carbon nan- otubes, addressing the applications in electron-mechanical devices and nanoelectronics. We address new features and techniques related to the electronic transport through these one-dimensional structures: superconductivity, electron-correlations, quantum coherence, ballistic and coulomb blockade effects, etc. The workshop is complemented with an inter- nal meeting of the COMELCAN research training network as well as a young researchers meeting.
CONTRIBUTIONS V. Krstic Ballistic and electron-correlated transport and other electrical transport phenomena in carbon nanotubes
S. Guéron Superconductivity in carbon nanotubes
T. Nussbaumer Superconductor-(NT) Quantum Dot-Superconductor or SNS junctions
M. Grioni Fermi liquid versus Luttinger liquid in 1D systems: what do we learn from photoemission?
S. Roche Quantum transport in carbon nanotube based systems
O. Chauvet Transport properties on SWNT/PMMA
S. Purcell Current-induced heating of carbon nanotubes during field emission: experiment and modelisation
PARTICIPANTS H. Amara...... LEM-ONERA Paris, France R. Arenal de la Concha ...... LEM-ONERA Paris, France J.-M. Benoit ...... Max-Planck-Institut für Festkoerperforschung, Germany S. Benrezzak ...... Materials Ireland Polymer Research Centre, Ireland P. Bernier ...... Université Montpellier II, France W. Blau ...... Trinity College, Dublin, Ireland M. Castignolles ...... Université Montpellier II, France
98 DIPC 02/03 J. C. Charlier ...... Université Catholique de Louvain, PCPM, Belgium O. Chauvet ...... Institut de Materiaux Jean Rouxel Nantes, France J. Coleman ...... Trinity College, Dublin, Ireland U. Detlaff ...... Max-Planck-Institut für Festkoerperforschung, Germany F. Ducastel ...... LEM-ONERA Paris, France P. Fournet ...... Materials Ireland Polymer Research Centre, Ireland J.-P. Gaspard ...... Université de Liège, Belgium M. Glerup ...... Université Montpellier II, France M. Grioni ...... Ecole Polytechnique Fédérale de Lausanne, Switzerland S. Gueron ...... Université de Paris Sud Orsay, France M. Kaempgen ...... Max-Planck-Institut für Festkoerperforschung, Germany V. Krstic ...... Max-Planck-Institut für Festkoerperforschung, Germany S. Latil ...... Université Catholique de Louvain, Belgium S. Lefrant ...... Université de Nantes, France A. Loiseau ...... LEM-ONERA Paris, France Th. Nussbaumer ...... Uni Basel, Switzerland J. Muszynski ...... Institut de Materiaux Jean Rouxel Nantes, France M. Panhuis ...... Trinity College Dublin, Ireland S. Purcell ...... Université Claude Bernard, Lyon, France S. Roche ...... CEA Grenoble, France X. Roquefelte ...... Université de Nantes, France S. Roth ...... Max-Planck-Institut für Festkoerperforschung, Germany M. Schmit ...... Max-Planck-Institut für Festkoerperforschung, Germany J. Steinmetz ...... Université Montpellier II, France D. Varsano ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain L. Wirtz ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
DIPC 02/03 99 Workshop 2002 Towards atomic scale- and time- resolution at interfaces
JULY 1-5, 2002 Program committee Prof. P. M. Echenique (Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain) Prof. A. Rubio (Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain) Chairmen Prof. Th. Fauster (Universität Erlangen-Nürnberg, Germany) Prof. R. Berndt (Christian-Albrechts-Universität zu Kiel, Germany) Prof. U. Höfer (Philipps-Universität Marburg, Germany) Prof. S. Hufner (Universität des Saarlandes, Saarbrücken, Germany) Prof. M. Wolf (Freie Universität Berlin, Germany) Prof. W. D. Schneider (Université de Lausanne, Switzerland) Prof. W. Zinth (Ludwig-Maximilians-Universität, München, Germany) Prof. T. Heinz (University of Columbia, USA) International advisory committee Prof. R. Berndt (Universität zu Kiel, Germany) Prof. E. Chulkov (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. Th. Fauster (Universität Erlangen, Germany) Prof. A. Goldmann (Universität Kassel, Germany) Prof. U. Höfer (Philipps-Universität Marburg, Germany) Prof. M. Wolf (FU Berlin, Germany) Prof. W. Zinth (LMU München, Germany)
The aim of this workshop is to bring together researchers with backgrounds in theory and experiments in order to assess the present state of our understanding of ultrafast phe- nomena and atomic control at interfaces in condensed matter, surface science, chemistry, and biology. The idea is to contrast both theoretical and experimental studies to gain insight and establish new links and future collaborations.
100 DIPC 02/03 CONTRIBUTIONS July 1 K. Kern Scanning tunneling microscopy as local probe of electron density and dynamics
R. Berndt Probing Electron Dynamics with STM K.-H. Rieder The scanning tunneling microscope as operative tool: Physics and chemistry with single atoms and molecules”
Z.W. Gortel The core level clock in free molecules and in adsorbates W. Wurth Ultrafast charge transfer processes at adsorbates investigated using the core level clock
D. Menzel Selective bond breaking in adsorbates by core excitations W. Zinth Femtosecond Processes in Primary Photosynthesis: Reactions Optimized for Highest Efficiency
July 2 K. Morgenstern Electron-induced manipulation of water on surfaces: From hexamer formation to dissociation
K. Reuter Surface knowledge from ultra-high vacuum to technically- relevant conditions: the example of catalytic CO oxidation
A. González Ureña Laser induced charge - transfer processes at adsorbate/ metal interfaces
M. Wolf Femtochemistry and ultrafast electron dynamics at adsorbate/metal interfaces
M. Bonn Surface dynamics studied with femtosecond vibrational spectroscopy
K. Al-Shamery Photoinduced processes at nanoparticulate systems
July 3 G. Dujardin Atomic-scale control of electronic and dynamical processes on semiconductor and insulator surfaces
F. Flores Inelastic mean free path for electrons : Ballistic Electron Emission Microscopy
W.-D. Schneider Scanning tunneling spectroscopy and microscopy of ultrathin dielectric films
U. Höfer Five-wave mixing investigation of electron dynamics at silicon surfaces
W. Pfeiffer Ultrafast transport phenomena in metal-insulator-metal contacts H. Petek Ultrafast relaxation of electrons in metals in space, time, frequency domains
T. Heinz Combining femtosecond lasers with Scanning Tunneling Microscopy
A. Castro Optical Properties of nanostructures: a first-principle approach cont’d
DIPC 02/03 101 July 4 M. Weinel (Th. Fauster) Femtosecond dynamics of electrons at surfaces J.-P. Gauyacq Effects of adsorbates on image states at metal surfaces H. Dürr Probing nanomagnetism on the femtosecond time scale S. Hufner Surface state width on noble metal (111) surfaces M. Persson Theory of single molecule vibrational spectroscopy and microscopy
T. Frauenheim Towards theoretical understanding of nanoscale materials functioning and biomolecular processing
E. Chulkov Momentum Resolved Electron and Phonon Contribution to the Quasiparticle Decay at Metal Surfaces
A. Eiguren Electron phonon contribution to the lifetime of surface states
PARTICIPANTS K. Al-Shamery ...... Carl v. Ossietzky Universität Oldenburg, Germany R. Berndt ...... Christian-Albrechts-Universität zu Kiel, Germany M. Bonn ...... Leiden Institute of Chemistry, The Netherlands A.G. Borisov ...... Université Paris-Sud, France R. Diez Muino ...... Donostia International Physics Center, Spain G. Dujardin ...... Université Paris Sud, France H. A. Dürr ...... BESSY, Berlin, Germany W. Eberhardt ...... BESSY, Berlin, Germany T. Fauster ...... Universität Erlangen-Nürnberg, Germany F. Flores ...... Universidad Autónoma de Madrid, Spain A. Foehlisch ...... Universität Hamburg, Germany T Frauenheim ...... Universität Paderborn, Germany H. Freund ...... Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany J.P. Gauyacq ...... Université Paris-Sud, France A. González Ureña ...... Universidad Complutense de Madrid, Spain Z. W. Gortel ...... University of Alberta, Edmonton, Canada T. Heinz ...... University of Columbia, USA T. Hertel ...... Fritz-Haber-Institut, Berlin, Germany U. Höfer ...... Philipps-Universität Marburg, Germany S. Hufner ...... Universität des Saarlandes, Saarbrücken, Germany J. E. Inglesfield ...... Cardiff University, UK K. Kern ...... Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany D. Menzel ...... Techn. Universität München, Germany
102 DIPC 02/03 Professors Angel Rubio and Pedro Echenique
G. Moos ...... Fritz-Haber-Institut, Berlin, Germany K. Morgenstern ...... Freie Universität Berlin, Germany A. Mugarza ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain E. Ortega ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Persson ...... University of California, Irvine, USA H. Petek ...... University of Pittsburgh, USA W. Pfeiffer ...... Universität Würzburg, Germany G. Raseev ...... Université Paris-Sud, France K. Reuter ...... Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany D. Riedel ...... Université Paris-Sud, France K.-H. Rieder ...... Freie Universität Berlin, Germany A. Rivacoba ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain S. Roke ...... Leiden University, The Netherlands W.-D. Schneider ...... Université de Lausanne, Switzerland F. Silly ...... Université de Lausanne, Switzerland E. Tchulkov ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Weinelt ...... Universität Erlangen-Nürnberg, Germany M. Weinelt ...... Universität Erlangen-Nürnberg, Germany F. Willig ...... Hahn-Meitner-Institut, Berlin, Germany M. Wolf ...... Freie Universität Berlin, Germany W. Wurth ...... Universität Hamburg, Germany V. P. Zhukov ...... Donostia International Physics Center, Spain W. Zinth ...... Ludwig-Maximilians-Universität, München, Germany
DIPC 02/03 103 Workshop 2002 Reunión Nacional de Usuarios de Técnicas de Neutrones
OCTOBER 3-4, 2002 Organizers Donostia International Physics Center Sociedad Española de Técnicas Neutrónicas “Unidad Física de Materiales”, Consejo Superior de Investigaciones Científicas Departamento de Física de Materiales (UPV/EHU) Program committee Prof. J. Colmenero (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. A. Alegría (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. J.C. Gomez Sal (Universidad del Cantabria, Spain) Dr. A. Arbe (“Unidad Física de Materiales”, CSIC, Spain) Dr. J.Blanco (Universidad de Oviedo, Spain) Dr. J. Campo (ICMA-CSIC, Spain) Chairman Prof. J. Colmenero (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain)
The main goal was the interchange of ideas, results and expertise among the Spanish neutron scattering users. On the other hand, with this conference – that is intend- ed to be held each year or each two years – we tried to start a series of regular meetings within the Spanish neutron users community. The essence of this kind of conferences is the same as that of other similar meetings that take place periodically in other European countries, organized by the corresponding national associations included in the ENSA (“European Neutron Scattering Association”).
CONTRIBUTIONS J. Luzón Study of the spin density distribution in the molecular magnet O2N.C6F4CNSSN by means of polarized neutron diffraction
J.M. de Teresa Magnetic clusters in manganites probed with small-angle neutron diffraction
A. Señas Pressure effects on TbM1-xCux (M=Pt and Ni) compounds
A. Arbe Crossover from Gaussian to Non-Gaussian Behavior in the α-Relaxation of Polyisoprene
C. Cabrillo Microscopic collective excitations in quantum and metallic liquids
104 DIPC 02/03 A. Moreno Methyl group dynamics in the disorder: from rotational tunneling to classical jump
G. Cuello Neutron diffraction in liquid and amorphous systems
P. Monceau Scientific activities at the Laboratoire Leon Brillouin (LLB) (Saclay, France)
Ch. Vettier Fluctuations in Solids : neutrons provide a global view
R. Cywinski Muon Beam Research in Condensed Matter Science: Achievements and Prospects
C. Frontera Bismut effect on Manganites: a new mechanism for the charge order
D. Richter Neutrons in Soft-Condensed Matter Science
M.A. González Quasielastic neutron scattering in liquids with hydrogen bonds
P. Gorria Study of crystallization kinetics and metastable phase segregation with neutron thermo-diffraction
M.A. Castro Alkanes adsorption on graphite surface
F. Mezei The ESS Revolution in Neutron Scattering Research Opportunities
J. Hernandez Incommensurate Magnetic Structures in R2BaCoO5 Oxides (R=Rare Earth)
K. Clausen ESS - the European project to maintain World leadership
S. García Hydrogen bonds formation and structural stabilization in laminar and tridimensional phosphates
J.J. Blanco Magnetic structure of the phases Sr2FeRe1-xBxO6 (B= Nb, Ta; x=0,0.1)
J.A. Alonso Charge desproportion in the perovskites RniO3
cont’d
DIPC 02/03 105 The participants on the grounds of Miramar Palace in San Sebastian
106 DIPC 02/03 PARTICIPANTS F. Aguado ...... Universidad de Cantabria, Spain M. D. Alba...... Centro Investigaciones Científicas “Isla de la Cartuja”, Spain A. Alegría ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. A. Alonso ...... Instituto de Ciencia de Materiales de Madrid, CSIC, Spain F. Álvarez...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain A. Arbe...... Centro Mixto CSIC-UPV/EHU “Unidad Física de Materiales”, Spain S. Arrese ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J.M. Barandiaran ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. J. Bermejo ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. J. Blanco...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J.A. Blanco ...... Universidad de Oviedo, Spain C. Cabrillo ...... Instituto de Estructura de la Materia, CSIC, Spain J. Campo ...... ICMA-CSIC, Spain J. J. Carvajal ...... Universitat Rovira i Virgili, Tarragona, Spain M. M. Castellote ...... Instituto de Ciencias de la Construcción, Spain M. A. Castro ...... Centro Investigaciones Científicas “Isla de la Cartuja” , Spain K. Clausen...... ESS Project Jülich, Germany J. Colmenero...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain G. Cuello...... Institut Laue Languevin, Grenoble, France R. Cywinski ...... University of Leeds, UK V. M. De la Prida...... Universidad de Oviedo, Spain M. Del Rosal...... Universidad de Cantabria, Spain J. J. Del Val...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. S. Delgado...... Universidad de La Laguna, Spain J.M. De Teresa...... Universidad de Zaragoza, CSIC, Spain A. Escudero ...... Centro Investigaciones Científicas “Isla de la Cartuja” , Spain T. Ezquerra...... Instituto de Estructura de la Materia, CSIC, Spain A. F. Braña...... Universidad Politécnica de Madrid, Spain A. Fernández ...... Universidad de Almería, Spain L. Fernández...... Universidad de Cantabria, Spain Mª L. Fernández ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain R. Fernández...... Instituto de Estructura de la Materia, CSIC, Spain D. Fernández...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. Fernández ...... Universidad de Oviedo, Spain
cont’d
DIPC 02/03 107 C. Frontera ...... ICMB-CSIC, Spain R. García...... Universidad de Cantabria, Spain S. García ...... Universidad de Oviedo, Spain A. García ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. L. García, ...... ICMB-CSIC, Spain Mª A. Gomez, ...... Universidad de Malaga, Spain J. C. Gómez, ...... Universidad de Cantabria, Spain M. A. González, ...... Institute Laue Langevin, Grenoble, France P. Gorría, ...... Universidad de Oviedo, Spain J. Gutierrez, ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. Hernández ...... Berlin Neutron Scattering Center; Hahn-Meitner Institut, Germany I. Iradi ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Jiménez ...... Institute Laue Langevin, Grenoble, France S. Kilcoyne...... University of Leeds, UK M. T. Lisbona ...... ICMA-Universidad de Zaragoza, Spain A. Llobet...... Los Alamos National Laboratory, USA E. J. López ...... Universidad Complutense de Madrid, Spain D. López ...... ICTP-CSIC, Spain C. Lorthoir ...... Donostia International Physics Center, Spain J. Luzón ...... Institute Laue Langevin, Grenoble, France C. Magén ...... Universidad de Zaragoza-CSIC, Spain N. Marcano...... Universidad de Cantabria, Spain D. Martín ...... Institute Laue Langevin, Grenoble, France A. Maira ...... Instituto de Estructura de la Materia, CSIC, Spain D. Martínez ...... Universidad de Oviedo, Spain J. L. Martínez ...... Ministerio de Ciencia y Tecnología, Madrid, Spain J. L. Mesa ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. Mezei...... Hans Meiner Institute, Germany O. Mitxelena ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain C. Mijangos ...... ICTP-CSIC, Spain P. Monceau ...... Laboratoire Leon Brillouin, Paris, France C. Mondelli ...... Institute Laue Langevin, Grenoble, France E. Morán...... Universidad Complutense de Madrid, Spain L. Morellón...... Universidad de Zaragoza-CSIC, Spain A. Moreno...... Université de Montpellier, France
108 DIPC 02/03 M. Naranjo ...... Centro Investigaciones Científicas “Isla de la Cartuja” , Spain A. Narros...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. Palacio ...... Universidad de Zaragoza-CSIC, Spain J. Pasán...... Universidad de La Laguna, Spain A. C. Perdigón ...... Centro Investigaciones Científicas “Isla de la Cartuja” , Spain I. Pérez de Landazabal...... Universidad Pública de Navarra, Spain J. L. Pizarro...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. Plazaola...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain I. Quintana ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain V. Recarte ...... Universidad Pública de Navarra, Spain D. Richter ...... IFF-FZ Jülich, Germany L. Rocco ...... Universidad de Zaragoza, Spain J. Rodríguez ...... Laboratoire Leon Brillouin, France J. Rodríguez ...... Universidad de Cantabria, Spain T. Rojo ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain C. Ruiz ...... Universidad de La Laguna, Spain J. Sacristán...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain R. Sáez-Puche ...... Universidad Complutense de Madrid, Spain M. A. Sainz ...... Instituto de cerámica y vidrio, CSIC, Madrid, Spain J. J. Saiz...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain A. Señas...... Universidad de Cantabria, Spain S. Serena...... Instituto de cerámica y vidrio, CSIC, Madrid, Spain D. Serrate ...... Universidad de Zaragoza-CSIC, Spain T. Soler ...... ICMA-Universidad de Zaragoza, Spain X. Turrillas...... Instituto de Ciencias de la Construcción E. Torroja - CSIC, Spain R. Valiente...... Universidad de Cantabria, Spain Ch. Vettier ...... Institute Laue Langevin, Grenoble, France
DIPC 02/03 109 03 Workshop 2003 Theoretical Biophysics Symposium
MARCH 5-7, 2003 Chairmen Prof. J. M. Lluch (Universitat Autònoma de Barcelona, Spain) Prof. L. A. Eriksson (Uppsala Universitet, Sweden) Prof. J. Andres (Universitat Jaume I, Spain) Prof. J. M. Ugalde (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain)
Computers and computational methods have come to play an increasingly important role in natural sciences. In the area of biochemistry, theoretical modeling is for example used to understand the details governing why certain compounds or chemicals are toxic and others are not, how DNA is effected by UV-radiation, or how to design new and more efficient drugs.
During March 5 - 7, the Donostia International Physics Center (DIPC), along with the theo- retical chemistry groups of The University of Uppsala and of the UPV/EHU, which are very active in these areas, organized a symposium on theoretical biochemistry/biophysics. The symposium brought together some 50 participants from Europe and North America, including many leading researchers in the field.
Among the many topics covered at the symposium were recent developments of the the- oretical toolbox used by the researchers, as well as applications thereof to develop new antitumor drugs, to explain the toxicity of aluminium, or the intriguing fact that lobsters turn red upon cooking.
CONTRIBUTIONS R. J. Boyd Towards the development of theoretical models for biological catalysis
A. Largo Synthetic routes for interstellar organic and prebiotic molecules
J. M. Mercero Aluminum interactions with aminoacid side chains in a protein model environment
B. Durbeej Some applications of time-dependent density functional methods to biochemical systems
J. Villa Ion channels: through the hole and over the mountain
110 DIPC 02/03 A. González-Lafont On the location of stationary points in enzymatic catalysis: mandelate racemase as an example
J. I. Mujika Theoretical study of the cleavage of the peptidic bond
R. Stole Ligand binding and conformational changes in DNA gyrase B
V. Moliner Theoretical insights in enzyme catalysis
N. Russo A DFT investigation of some biomolecular systems
U. Ugalde Microbial autoinducers: molecular structure and biological function
E. San Sebastian Molecular modelization of antimetastatic drugs and drug targets
A. Zubia Antimetastatic drugs: an example of synthesis based on theoretical design
X. Lopez QM and QM/MM studies on phosphate diester hydrolysis reactions
F. Himo DFT studies of radical enzymes
A. Rubio Optical properties of biomolecules within TDDFT: excited state electron ion dynamics
M. Duran A new vision of aromaticity through the electron-pair density
J. Llano Thermochemistry of electron, proton, and proton-coupled electron transfer reactions in solution
D. York Computational methods for RNA catalysis
cont’d
DIPC 02/03 111 PARTICIPANTS E. Aldaba...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. Andrés ...... Universitat Jaume I, Spain I. Alkorta ...... Instituto de Química Médica-CSIC, Spain A. Arrieta...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Barbany ...... IMIM / Universitat Pompeu Fabra, Spain R. J. Boyd...... Dalhousie University, Canada N. Dölker ...... Universitat Autónoma de Barcelona, Spain M. Duran ...... Universitat de Girona, Spain B. Durbeej ...... Uppsala Universitet, Sweden L. A. Eriksson ...... Uppsala Universitet, Sweden E. Erkizia ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Eyerbe ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain S. Ferrer ...... Universidad de Valencia, Spain A. Gonzalez-Lafont...... Universitat Autónoma de Barcelona, Spain H. Gutierrez de Terran ...... IMIM / Universitat Pompeu Fabra, Spain F. Himo...... Royal Institute of Technology, Sweden A. Largo ...... Universidad de Valladolid, Spain J. Llano ...... Uppsala Universitet, Sweden B. Lecea...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. M. Lluch ...... Universitat Autónoma de Barcelona, Spain X. López ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. M. Matxain ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain T. Marino ...... Università della Calabria, Italy J. M. Mercero ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain V. Moliner...... Universitat Jaume I, Spain J. I. Mujika...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain K. Nivesanond ...... Universiteit Antwerpen, Belgium M. A. Peña ...... Universidade de Santiago de Compostela, Spain J. Poater ...... Universitat de Girona, Spain X. Prat-Resina...... Universitat Autònoma de Barcelona, Spain J. Raber...... Uppsala Universitet, Sweden M. Roca ...... Universitat Jaume I, Spain J. M. Rodrigo ...... Noray Bioinformatics, S.L. A. Rubio...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain N. Russo...... Università della Calabria, Italy
112 DIPC 02/03 E. San Sebastián ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain I. Silanes ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain R. Stote...... Université Louis Pasteur, France I. Tejero ...... Universitat Autònoma de Barcelona, Spain J. M. Ugalde ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain U. Ugalde ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. Villa...... IMIM / Universitat Pompeu Fabra, Spain D. York ...... University of Minnesota, USA C. Zhu ...... Uppsala Universitet, Sweden A. Zubia...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
DIPC 02/03 113 Workshop 2003 Physics meets Biology: Scattering and Computer Simulations
JUNE 25-28, 2003 Chairmen Prof. J. Colmenero (Universidad del País Vasco/Euskal Herriko Unibertsitatea, Spain) Prof. D. Richter (IFF Jülich, Germany)
The idea is to put together a reduced number of experts coming from different but related areas - scattering and computer simulation - in order to explore new routes, ideas and synergies for the future of this field.
CONTRIBUTIONS D. Richter Neutron scattering in soft condensed matter J. Colmenero Doing MD simulation in polymers as a neutron scattering practitioner
SELF ASSEMBLY A.R. Khokhlov Biomimetic sequence design and evolution of sequences in copolymers
A. Semenov Hierarchical structure, fibrils and globules in heteropolymer systems
PROTEIN DYNAMICS F. Parak The dynamics of proteins with characteristic times from femtoseconds to microseconds
PROTEIN DYNAMICS - NEUTRON SCATTERING AND MODELLING J. Smith Protein dynamics and hydration: Scattering meets computer simulation
M.C. Belissent-Funel Internal motions in proteins: a combined neutron scattering molecular modelling approach
THE INFLUENCE OF SOLVENTS D. Tobias Hydration effects A. Sokolov Influence of solvents on the dynamics of proteins and DNA
PROTEIN FOLDING T. McLeish Protein folding down to (hyper-)gutter? A. Grosberg Title to be announced
MEMBRANES G. Gompper Budding of crystalline domains in fluid membranes D. Roux DNA in multilamellar vesicles – a new vector for drug delivery
114 DIPC 02/03 MEMBRANES AND MOLECULAR MACHINES F. Goñi Cell membranes: a few questions for physicists P. Timmins The role of troponin in the regulation of vertebrate muscles Round table discussion Future perspectives of a joined neutron scattering and simulation approach
PARTICIPANTS E. Aldaba...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. Alvarez...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain A. Arbe ...... UFM-CSIC, Spain S. Arrese-Igor ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain T. Auth...... IFF, Jülich, Germany T. Becker...... Universität Heidelberg, Germany M.C. Bellisent-Funel...... Laboratoire Léon Brillouin (CEA-CNRS), France R. Biehl ...... IFF, Jülich, Germany A. Chertovich ...... Moscow State University, Russia A. Cabo ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain J. Colmenero...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain D. Fernandez...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain G. Gompper...... IFF, Jülich, Germany F. Goñi ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain A. Grosberg ...... University of Minnesota, USA I. Iradi ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain A.R. Khokhlov ...... Moscow State University, Russia T. Mcleish...... University of Leeds, UK O. Mitxelena ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Monkenbusch ...... IFF, Jülich, Germany A. Narros...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain P.D. Olmsted...... University of Leeds, UK F. Parak...... TU-München, Germany M. Rheinstädter ...... ILL, Grenoble, France D. Richter ...... IFF, Jülich, Germany D. Roux ...... Centre de recherche Paul Pascal, CNRS, France J. Sacristán...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain M. Schmidt...... TU-München, Germany A. Semenov...... Moscow State University, Russia J. Smith...... Universität Heidelberg, Germany A. Sokolov ...... University of Akron, USA B. Stidder ...... University of Bath, UK and ILL Grenoble, France M. Tarek ...... Université Henri Poicare, Nance, France E. Telletxea...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain P. Timmins ...... ILL Grenoble, France D. Tobias ...... University of California, USA A. Wischnewski...... IFF, Jülich, Germany
DIPC 02/03 115 Workshop 2003 Optical Properties of Complex Materials over Different Length Scales
JULY 7-11, 2003 Co-chairmen Prof. P. M. Echenique (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Dr. F. J. Garcia de Abajo (UFM-CSIC, Spain)
International Advisory Committee Prof. C. Afonso (Instituto de Óptica “Daza Valdés”, CSIC, Madrid, Spain) Prof. A. Dereux (Université de Bourgogne, Dijon, France) Prof. T. Ebbesen (Université Louis Pasteur, Strasbourg, France) Prof. T. Heinz (Columbia University, New York, USA) Prof. F. Meseguer (Unidad Asociada CSIC-UPV, Valencia, Spain) Prof. A. Modinos (National Technical University of Athens, Greece) Prof. J. Pendry (Imperial College, London, UK)
The aim of this workshop is to bring together researchers with backgrounds in theory and experiments in order to assess the present state of our understanding of small parti- cles as building blocks of meta-materials with engineered optical properties. This will cover the interaction of light with both photonic crystals and non-periodic structures at different wavelength scales ranging from the far infrared to the visible, as well as the theoretical and experimental techniques that are needed to investigate them. The main purpose is to com- bine knowledge about small particle characterization and complex systems of particles to gain insight and establish new links and future collaborations. This workshop is of special interest to researchers conducting theoretical or experimental studies on: Effective media and meta-materials Optics from the nanometer to the millimeter scale Collective excitations and plasmons Photonic crystals Electron diffraction: bridging the gap between electron and radiation waves Electron microscopy
116 DIPC 02/03 CONTRIBUTIONS T. Ebbesen Diffraction control and enhanced transmission through sub-wavelength apertures in metal films L. Martín Moreno Extraordinary optical properties of nanostructured metals J. Prikulis Light scattering by small holes in thin metal films M. Sorolla Electromagnetic band gaps in planar microwave technology N.I. Zheludev Fundamental symmetries of light’s interaction with planar chiral nanostructures M. Nieto-Vesperinas Electromagnetic forces in the near field T. Heinz Surface nonlinear optics of nanostructures E. Ozbay Physics and applications of 2D and 3D photonic crystals S. Tretyakov Physical means to store and amplify evanescent modes J. B. Pendry Designing lenses for the near field R. Marqués Amplification of evanescent waves and subwavelength focusing in feasible simple physical systems V. M. Shalaev Plasmonic nanoantennas for guiding light and sensing molecules S. Coyle Chameleon metals-metallic meshes from self-assembled colloids H. Benisty Planar photonic crystal: the example of InP-based phtonics and the relevant length scales in actual applications A. Modinos Photonic band gaps and disorder effects B. Barnes Surface plasmon length scales F. Meseguer New architectures in opal structures N. Zabala Electron energy loss analysis of nanoporous alumina films N. Yamamoto Light emission from nano-structures induced by high-energy electron beans A. Howie Where is spatially revolved spectroscopy going? C. Genet The Casimir force: theory-experiment comparison A. Dereux Oxides and metal nanostructures for controlling optical processes at the subwavelength scale C. N. Afonso Optical properties of nanostructured metal nanocomposites M. Käll Optical properties and applications of gold and silver nanoparticles J. Aizpurua Simulating nanoscale optical microscopy and spectroscopy L. Blanco Spontaneous emission in the presence of nanostructured materials D. Wiersma Complex dielectric systems with external control: from photonic crystal switching to tunable random Laser action A. Postigo Photonics crystals in active media: design and fabrication at the IMM L. Guidoni Femtosecond dynamics of light transmission through sub-wavelength hole arrays in metallich films
cont’d
DIPC 02/03 117 PARTICIPANTS
E. Aldaba...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
C. N. Afonso ...... CSIC, Madrid, Spain
J. Aizpurua ...... National Institute of Standards and Technology, USA
B. Barnes ...... University of Exeter, UK
B. Benistry ...... Institut d’Optique d’Orsay, France
L. Blanco...... Donostia International Physics Center, Spain
I. Bulu...... Bilkent University, Turkey
S. Coyle ...... University of Southampton, UK
A. Dereux...... Université de Bourgogne, France
T. Ebbesen...... Université Louis Pasteur, France
F. Falcone ...... Universidad Pública de Navarra, Spain
F.J. García de Abajo...... UFM-CSIC, Spain
C. Genet ...... Leiden University, The Netherlands
J. Gómez Rivas...... Institute for Semiconductor electronics, Germany
L. Guidoni ...... Institut de Physique et Chimie des Matériaux de Strasbourg, France
T. Heinz ...... Columbia University, USA
A. Howie ...... University of Cambridge, UK
F. Intonti ...... European Laboratory for Non-linear Spectroscopy, Italy
M. Käll...... Chalmers University of Technology, Sweden
N.G. Khlebtsov ...... Russian Academy of Sciences, Russia
L. Martín Moreno ...... Universidad de Zaragoza, Spain
R. Marqués ...... Universidad de Sevilla, Spain
F. Meseguer ...... CSIC, Spain
A. Modinos ...... National Technical University of Athens, Greece
M. Nieto-Vesperinas ...... CSIC, Spain
E. Ozbay ...... Bilkent University, Turkey
J. B. Pendry ...... Imperial College London, UK
A. Pinchuk ...... I Physikalisches Institut der RWTH, Germany
A. Postigo ...... CSIC, Spain
E, Prati ...... Materials and Devices for Microelectronics Laboratory, Italy
J. Prikulis ...... Chalmers University of Technology, Sweden
118 DIPC 02/03 R. Quidant ...... Institut de Ciències Fotòniques, Spain
J. Romeu ...... Universitat Politècnica de Catalunya, Spain
Ricardo Sapienza...... European Laboratory for Non-linear Spectroscopy, Italy
A. Sentenac...... Institut Fresnel, France
V. M. Shalaev ...... Purdue University, Indiana, USA
M. Sorolla ...... Universidad Pública de Navarra, Spain
S. Tretyakov ...... Helsinky University of Technology, Finland
N.M. Ushakov ...... Institute of RadioEng & Electronics, Russia
D. Wiersma ...... Università degli Studi di Firenze, LENS, Italy
N. Yamamoto ...... Tokio Institute of Technology, Japan
N. Zabala ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
N.I. Zheludev ...... University of Southampton, UK
DIPC 02/03 119 Workshop 2003 Donostia Encounters on Particle-solid Interactions Modifications following different interaction processes at surfaces
SEPTEMBER 8-13, 2003 Chairman Prof. A. Howie (University of Cambridge, UK)
Organizers Prof. P. M. Echenique (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. A. Arnau (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain)
The 5th Donostia Encounters on Particle-Solid Interactions was centered around the topic “Modifications following different interaction processes at surfaces”. It was spon- sored by the Donostia International Physics Center (DIPC). The chairman of the Conference, Prof. Archie Howi selected the following topics: photon and electron beam damage, charging effects in electron beam irradiation, environmental scanning electron microscopy, ion beam lithography and dry etching, computer simulation of condensed matter processes, ion and molecule scattering at surfaces and ion beam analysis.
CONTRIBUTIONS MANIPULATION IN THE ATOMIC SCALE N. Tolk Desorption and damage studies at semiconductor surfaces and interfaces using intense, tunable, ultrafastlasers J.I. Pascual Mode-selective manipulation of the cleaveage of a single molecular bond
PHOTOCHEMISTRY AND LOW ENERGY ELECTRONS D. Menzel Photochemistry in adsorbates:Coupling-induced modifications, quenching, and selectivity P. Rowntree Interaction of low energy electrons with soft molecular systems
ION BEAM ANALYSIS P. Pussa Ion scattering as a tool for material science F. Paszti Interaction of MeV ions with porous materials: morphological changes and their investigation by ion beamanalysis
120 DIPC 02/03 IONS AND ELECTRONS WITH INSULATORS J. Cazaux Electron irradiated insulators: mechanisms of charging and correlation with some chemical modifications B. Thiel Control of secondary electron emission from insulating surfaces by soft-landing ions in the low vacuum SEM
SMALL STRUCTURES P. Kruit Electron-beam-induced deposition of sub-10 nanometer structures J.R. Sabin Ion Induced Molecular Fragmentation
ENERGY LOSS AND ELECTRON EMISSION V.A. Khodyrev The current density approach in treatment of energy loss M.S. Gravielle Differential electron emission spectra produced by grazing ion-surface collisions
ION-SURFACE INTERACTIONS P. Bauer Electronic interactions of slow He ions at a metal surface D. Boerma Surface and thin layer physics at the CNAM of the UAM
TECHNOLOGICAL APPLICATIONS J. Colligon Modification of surface hardness using ion-assisted deposition W.H. Bruenge Ion projection direct structuring of surfaces: technology and applications
MOLECULES AT SURFACES D. Farias Looking at the hydrogen dissociation process via diffraction experiments F. Busnengo Low energy H2 scattering from metal surfaces: reactivity and dissociation mechanisms
ELECTRONS AND PHOTONS IN CRYSTALS N. Vast Anisotropy of the microscopic fluctuations of the polarization, confinement effects, and the dielectric function of crystals F.J. G. de Abajo The Cherenkov effect in photonic crystals
DIPC 02/03 121 PARTICIPANTS
E. Aldaba...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
I. Aldazabal Mensa ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
M. Alducin ...... Donostia International Physics Center, Spain
A. Arnau ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
P. Bauer ...... Johannes Kepler Universität, Austria
D. O. Boerma, ...... Universidad Autónoma de Madrid, Spain
W. Bruenger ...... Fraunhofer-IsiT, Germany
H.F. Busnengo...... Instituto de Física, Rosario, Argentina
J. Cazaux ...... Université de Reims, France
S. Chenakin ...... Université Libre de Bruxelles (ULB), Belgium
A. Climent Font...... Universidad Autónoma de Madrid, Spain
J. S Colligon ...... Manchester Metropolitan University, UK
R. Diez Muino ...... UFM-CSIC, Spain
P.M. Etxenike Landiribar...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
D. Farias...... Universidad Autónoma de Madrid, Spain
F.J. García de Abajo ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
G. García López...... Universidad Autónoma de Madrid, Spain
M.S. Gravielle ...... Instituto de Astronomía y Física del Espacio (IAFE), Argentina
I. García de Gurtubay Gálligo . . . Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
A. Howie ...... Cambridge University, UK
I. Juaristi ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
V.A. Khodyrev ...... Moscow State University, Russia
P. Kruit ...... Delft University of Technology, The Netherlands
M.L. Martiarena ...... Centro Atomico Bariloche, CONICET, Argentina
D. Menzel ...... Universität München, Germany
J.E. Miraglia ...... Instituto de Astronomía y Física del Espacio, Argentina
E. Ogando ArreguI ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
J.I. Pascual...... Universidad Autónoma de Barcelona, Spain
F. Paszti ...... KFKI-Research Institute for Particle and Nuclear Physics, Hungary
J.M. Pitarke ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
122 DIPC 02/03 L.E. Porter ...... Washington State University, USA
P. Pusa ...... University of Helsinki, Finland
A. Rivacoba ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
P. Rowntree ...... Université de Sherbrooke, Canada
J.R. Sabin ...... University of Florida, USA
A. Salin ...... CNRS-Université Bordeaux, France
A. Sarasola...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain
J. Sjakste ...... Université Paris-Sud, France
B.L. Thiel ...... Cambridge University, UK
N. Tolk...... Vanderbilt University, USA
N. Vast ...... Ecole Polytechnique, France
Professors Jacques Cazaux, Peter Kruit and Wilhelm Bruenger
DIPC 02/03 123 WorkshopWorkshop 2003 2003 Theoretical Biophysics Symposium
SEPTEMBER 21-24, 2003 Chairmen Prof. R.W. Godby (York University, UK) Prof. A. Rubio ( Univesidad del País Vasco, Euskal Herriko Unibertsitatea, Spain)
Organizers Dr. P. García-González (Universidad Autónoma de Madrid, Spain) Prof. A. Rubio (Universidad del País Vasco, Euskal Herriko Unibertsitatea, Spain)
The aim of this workshop is to assess the present status of theoretical approaches to the study of spectroscopic properties of real materials, and explore their capability for applications in further systems with technological and biological interest. Due to the dif- ferent methods used to tackle this problem (Many-Body Theory, Density Functional Theory, Configuration Interaction, semi-empirical approaches), this workshop is intended as a way to promote links among scientists coming from different communities working or interested in electron excited states.
CONTRIBUTIONS THEORETICAL FOUNDATIONS I E.K.Gross ELFs and Ghosts in Density FunctionalTheory
Y.M. Niquet High-accuracy XC potentials from the linear-response Sham-Schluter equation: Asymptotic behavior and properties
THEORETICAL FOUNDATIONS II F. Sottile Parameter-free calculation of response functions in time-dependent density-functional theory
A. Marini Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra
S. Biermann Electronic structure of strongly correlated materials-a view from dynamical mean field theory
BIOLOGICAL AND ORGANIC SYSTEMS I P. Carloni and M. Rohlfing Dynamics of electronically excited molecules
124 DIPC 02/03 COMPLEX SYSTEMS I G. Onida Calculating optical spectra of surfaces and other non infinite systems using plane waves in DFT-LDA and Beyond: bottlenecks and progresses O. Gunnarsson Calculation of dynamical correlation functions: Application to resistivity saturation
COMPLEX SYSTEMS II C. Hogan Electron energy loss spectroscopy at As-rich GaAs(001) surfaces M. Friak Ab Initio investigation of the Halfmetal-Metal transition in magnetite K. Tsemekhman Self-Consistent Self-Interaction corrected DFT: The Method and applications to extend and confined systems K. Tatarczyk Surface plasmons in surface alloys
BIOLOGICAL AND ORGANIC SYSTEMS II F.J. Himpsel Electronic excitations at the interface between soft and hard matter G. Schmidt Ground-and excited-state properties of small molecular systems: Pyrimidine and purine bases in the gas phase and adsorbed on silicon
BIOLOGICAL AND ORGANIC SYSTEMS IV A. Seitsonen TDDFT in molecules and extended systems A. Castro
BIOLOGICAL AND ORGANIC SYSTEMS V M. Sulpizi A Hybrid time-dependent density functional/molecular mechanics investigation of aminocoumarins in solution E. Molinari Optics and transport of (bio) molecular systems: solid state effects and P-P interactions A. Calzolari Electron channels in biomolecular nanowires G. Stefanucci Different ways of treating the bias and the inclusion of many-body interactions in the description of quantum conductance
ELECTRON TRANSPORT J. G. Herrero Measuring the electrical transport properties of individual molecules: carbon nanotubes and DNA P. Bokes Coherent steady current-carrying states from the maximum entropy principle and the Kubo Formula A. Wacker Nonequilibrium quantum transport in quantum cascade lasers
DIPC 02/03 125 PARTICIPANTS E. Aldaba...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain T. Adachi ...... University of Tokyo, Japan C.O. Almbladh ...... Lunds Universitet, Sweden F. Aryasetiawan ...... Royal Institute of Science Tsubuka, Japan U. von Barth ...... Lunds Universitet, Sweden F. Bechstedt...... Friedrich Schiller Universität, Jena, Germany S. Biermann ...... Ecole Polytechnique, Palaiseau, France P. Bokes ...... University of York, UK S. Botti ...... Ecole Polytechnique Palaiseau, France F. Bruneval ...... Ecole Polytechnique Palaiseau, France A. Calzolari ...... INFM Nanostructures and Biosystems at Surfaces, Italy P. Carloni...... International School for Advanced Studies, Italy N. Carneiro ...... University of York, UK M. Cascella ...... International School for Advanced Studies, Italy A. Castro ...... Universidad de Valladolid, Spain E. K. Chang ...... INFM Nanostructures and Biosystems at Surfaces, Italy L. Chiodo ...... Università di Roma Tor Vergata, Italy L. Dash...... Ecole Polytechnique Palaiseau, France K. Delaney...... University of York, UK J. Dobson...... Griffith University, Australia P. Eggert...... Fritz Haber Institut Berlin, Germany M. Elstner ...... Padeborn Universität, Germany R. di Felice ...... INFM S3 Modena, Italy D. Foester ...... Université de Bordeaux, France M. Friak...... Fritz Haber Institüt Berlin, Germany J. Furthmueller ...... Friedrich Schiller Universität Jena, Germany P. García-González ...... Universidad Autónoma de Madrid, Spain R. W. Godby ...... University of York, UK J. Gómez-Herrero...... Universidad Autónoma de Madrid, Spain E. K.U. Gross ...... Freie Universität Berlin, Germany O. Gunnarsson...... Max Planck Institut Stuttgart, Germany I. G. de Gurtubay ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain F. Himpsel...... University of Wisconsin-Madison, USA C. Hogan ...... Università di Roma Tor Vergata, Italy A. Hoglund ...... Università di Roma Tor Vergata, Italy A. Incze...... Università di Milano, Italy J. Jung ...... Universidad Nacional de Educación a Distancia, Spain S. Kurth...... Freie Universität Berlin, Germany G. Malloci ...... Università di Cagliari, Italy A. Marini ...... Donostia International Physics Center, Spain
126 DIPC 02/03 A. Marinopoulos ...... Ecole Polytechnique Palaiseau, France M. Marqués ...... Freie Universität Berlin, Germany M. Marsili...... Università di Roma Tor Vergata, Italy H. Maruyama ...... University of Tokyo, Japan H. Mera ...... University of York, UK E. Molinari ...... Università di Modena, Italy P. Monachesi ...... Università di Roma Tor Vergata, Italy Y. Nagata ...... University of Tokyo, Japan I. Nekrasov ...... Institute of Metal Physics, Russia Y.-M. Niquet...... Université Catholique de Louvain, Belgium V. Olevano ...... Ecole Polytechnique Palaiseau, France G. Onida ...... Università di Milano, Italy C. Ortiz ...... Uppsala Universitet, Sweden M. Palummo ...... Università di Roma Tor Vergata, Italy Z. Pchelkina...... Institute of Metal Physics, Russia T. Pitarke ...... Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain O. Pulci...... Università di Roma Tor Vergata, Italy V. Quequet ...... Ecole Polytechnique Palaiseau, France L. Ramos...... Friedrich Schiller Universität, Jena, Germany L. Reining ...... Ecole Polytechnique Palaiseau, France P. Rinke...... Fritz Haber Institut Berlin, Germany U. Roehrig...... Swiss Federal Institute of Technology, Switzerland M. Rohlfing ...... Munster Universität, Germany C. A. Rozzi ...... Freie Universität Berlin, Germany A. Rubio ...... Donostia International Physics Center, Spain G. Satta ...... Università di Cagliari, Italy G. Schmidt...... Friedrich Schiller Universität, Jena, Germany A. Seitsonen ...... Universität Zürich, Switzerland R. del Sole...... Università di Roma Tor Vergata, Italy F. Sottile...... Ecole Polytechnique Palaiseau, France G. Stefanucci ...... Lunds Universitet, Sweden K. Spiegel...... SISSA, Trieste, Italy M. Sulpizi ...... Swiss Federal Institute of Technology, Switzerland K. Tatarczyk...... Fritz Haber Institut Berlin, Germany J. Titantah...... Universiteit Antwerpen, Belgium K. Tsemekhman ...... University of Washington, USA N. Vast ...... Ecole Polytechnique Palaiseau, France A. Wacker...... Technische Universität Berlin, Germany L. Wirtz ...... Donostia International Physics Center, Spain A. Zacarias ...... Freie Universität Berlin, Germany
DIPC 02/03 127 PUBLIC LECTURES DIPC hosts a number of events promoting social awareness of science and the wider implications of scientific activity.
DIPC 02/03 129 02 Public Lecture Science and Its Frontiers
NOVEMBER 13-14, 2003 Program Committee Prof. P. M. Echenique (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. J. J. Iruín (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. I. Tellería (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain) Prof. J. J. del Val (Universidad del País Vasco / Euskal Herriko Unibertsitatea, Spain)
Science, in its different areas, has a great importance in today’s culture, not only from an economic and strategic point of view but also in the advancement of nature’s knowl- edge. Teacher’s of Secondary Education play an important part in transmitting scientific concepts and values to the youngest generations. We organize these lectures on “Science and its frontiers” to help teachers in their daily task, showing them the latest advances in Physics, Chemistry, Biology and Medicine. Speakers are internationally known researchers. These lectures have been included in Basque Government’s Education Council’s GARATU program.
PARTICIPANTS There were 140 participants that came from diverse disciplines: • 20 university teachers • 60 Highest Formative Cycles and Secondary Education teachers • Researchers • Fellows • Experts in varied areas of science • Others interested in scientific activity
CONTRIBUTING LECTURES J. Rodés Research in Biomedicine In this talk, the evolution of medical care since the beginning of the 20th century is explained through the changes observed in a reference center such as Hospital Clínico in Barcelona. The needs of this type of center are justified, including a strong research unit dri- ven to provide fast and effective responses to changing sanitary requirements.
J. M. Pitarke Powers of ten. On the size of components on the Universe Powers of ten are used to discuss the relative size of the components of the Universe, from the inside of a proton to the farthest reaches of the Universe. The fundamentals of matter and force are discussed, as well as the history and fate of the Universe.
130 DIPC 02/03 J. Colmenero The world of “Soft Condensed Materia” The concept of “soft matter” subsumes a large class of molecular materials, including e.g. polymers, thermotropic liquid crystals, micellar solutions, microemulsions and colloidal suspensions, and also includes biological materials, e.g. membranes and vesicles. These substances have a wide range of applications such as structural and packaging materials, foams and adhesives, detergents and cosmetics, paint, food additives, lubricants and fuel additives, rubber in tires etc., and our daily life would be unimaginable without them. In spite of the various forms of these materials, many of their very different properties have common physicochemical origins. The structural units of soft matter systems are large molecules or aggregates of molecules showing different structural and dynamical proper- ties depending on the length scale of observation. The main goal of this talk is to give a gen- eral introduction to this class of important materials, including a historical perspective of the scientific development of this rather new field.
H. Ostolaza The basis of life Since the experiment of S. Miller and H. Urey , in 1953, where small inorganic molecules yielded organic compounds including amino acids, a new understanding of the workings of RNA and DNA, the building blocks of life, have emerged. The recent discovery of prebi- otic conditions on other planets and the announcement of a bacterial fossil originating on Mars has brought new attention to the study of life’s origins.
G. Morata DNA. First 50 years The discovery of the structure of DNA is one of the most important scientific findings of the 20th century and one that has shaped biological research during the last 50 years. Two basic problems of Biology, the nature and the replication of the genetic information, were solved at once by the discovery of the DNA double helix. The realization that the genetic information is encoded in the lineal arrangement of the four bases (A)denine, (T)imine, (C)itosine and (G)uanine, that form the backbone of DNA, changed completely the approach of experimental biology. The focus in the study of the intimate structure and properties of DNA has resulted in a profound insight as to the basic mechanisms of life. It has also made possible the development of extraordinarily powerful methods to manipu- late the genetic information. These methods already have applications of social and eco- nomical interest in the improvement of live stocks and cultivated plants. They are also potentially very important in Biomedicine as they offer the possibility of new and revolu- tionary treatments for genetic and degenerative diseases.
M.A. Peña Hydrogen fuel cells. Future Power Fuel Cells and Hydrogen are words that go together when someone wants to talk about the future of energy: Fuel Cells as high efficiency systems, and Hydrogen as its most suit- able environmentally friendly fuel. But a lot of scientific and technological work is still required. The developing of new technology for the mass production of Fuel Cells, and the implementation of the Hydrogen economy, from the fossil feedstock to renewable sources, will be the driving force of the energy world during the next years.
DIPC 02/03 131 E. Ortega Nanotechnology: At the frontiers of the Atom Nanotechnology, or the technology made at the atomic scale is becoming a reality. In order to accommodate to the nanotechnology era, the microlectronics industry will undergo a thorough conceptual transformation, a revolution. The reason is that the behavior of the matter completely changes at the atomic scale, which is governed by quantum mechan- ics. In this lecture we will review the fundamental limits of current technologies when scal- ing down to the atomic limit, as well as the more exciting perspectives of nanotechnology.
F. Cossio XXI Century’s Chemistry: Molecular and supramolecular worlds In this lecture a concise analysis of the origins and present situation of chemistry was pre- sented, as well as the perspectives of chemical sciences for the XXIth century, both in the scientific and social contexts. The main topics discussed concerned the impact of chemi- cal problems on what remains to be discovered. As outstanding examples, the problem of chemical synthesis of high-value molecules such as taxol and the productivity gap of phar- maceutical industry were presented. Finally, the main aspects of information storage and transmission using the concepts and tools provided by supramolecular chemistry were briefly discussed.
J. Marcaide Young universe The expansion of the Universe and the cosmic microwave background (CMB) suggest a singular episode about 14 billion years ago, a leviathan explosion dubbed the Big Bang, with extremely high temperatures and densities. A new cosmology has arisen from the combined efforts of physicists and astronomers. The acoustic peaks in the CMB angular spectrum and the large-scale power spectrum have provided rich information on the cos- mological parameters. A wealth of data on the apparent brightness of type Ia supernova favor an accelerating Universe, and mysterious attractive dark matter and repulsive dark energy seem to dominate the matter/energy budget.
M. Delibes How did Nature’s preservation develop to Biology Human concern in the face of Nature’s deterioration probably dates back several thousand years. Plato was attributed the comparison of the barren mountains of Attica with the “bare bones of a consumed body”. Throughout the 18th century, arguments accumulated postulating an undesirable influence of human activity on the natural wealth, which clashed with the idea that our species was little less than the administrator of God’s designs. The tight connection between the interest to know the environment and the con- cern for conservation, which gave rise to conservation biology started in the 19th century, supported by the evidence that all living beings occupy a finite world (eg. Humboldt) and shared a phylogenetic history (Darwin). Two different approaches tied to conservation and protection have emerged since 1980 called conservation biology, which has combined modern population ecology with traditional disciplines which in turn are separated from each other. Perhaps the most innovating of conservation biology has been to integrate conservationist theory and practice, dispersed under the cover of the neodarwinist para- digm. That achievement has converted old conservation into biology, as Dobzhansky would say: “nothing in biology makes sense outside the light of evolution”. The evolutionist framework affects traditional conservationist arguments, as we have sketched out.
132 DIPC 02/03